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BMRB: 6055

3F0O

1H, 13C, and 15N resonance assignment of the 23 kDa organomercurial lyase in its free and mercury-bound forms

Authors

Di Lello, P., Benison, G., Omichinski, J., Legault, P.

Assembly

merB / Hg / DTT complex

Entity

1. Organomercurial Lyase (polymer, Thiol state: free and other bound), 212 monomers, 23035.04 Da Detail

MKLAPYILEL LTSVNRTNGT ADLLVPLLRE LAKGRPVSRT TLAGILDWPA ERVAAVLEQA TSTEYDKDGN IIGYGLTLRE TSYVFEIDDR RLYAWCALDT LIFPALIGRT ARVSSHCAAT GAPVSLTVSP SEIQAVEPAG MAVSLVLPQE AADVRQSFCC HVHFFASVPT AEDWASKHQG LEGLAIVSVH EAFGLGQEFN RHLLQTMSSR TP

2. HG (non-polymer), 200.590 Da
3. 2,3-DIHYDROXY-1,4-DITHIOBUTANE (non-polymer), 1 monomers, 154.251 Da

Total weight

23389.88 Da

Max. entity weight

23035.04 Da

Entity Connection

metal coordination 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	metal coordination	sing	1:CYS96:SG	2:HG1:HG
2	metal coordination	sing	2:HG1:HG	3:DTT1:S1
3	metal coordination	sing	2:HG1:HG	3:DTT1:S4

Source organism

Escherichia coli

Exptl. method

NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 90.6 %, Completeness: 73.2 %, Completeness (bb): 86.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	73.2 % (1738 of 2374)	71.0 % (860 of 1212)	73.3 % (694 of 947)	85.6 % (184 of 215)
Backbone	86.2 % (1078 of 1250)	85.2 % (363 of 426)	86.2 % (537 of 623)	88.6 % (178 of 201)
Sidechain	63.0 % (834 of 1323)	63.2 % (497 of 786)	63.3 % (331 of 523)	42.9 % (6 of 14)
Aromatic	0.0 % (0 of 170)	0.0 % (0 of 85)	0.0 % (0 of 82)	0.0 % (0 of 3)
Methyl	75.5 % (219 of 290)	75.2 % (109 of 145)	75.9 % (110 of 145)

1. Organomercurial Lyase

Show sample condition

Sample #1

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 13C, 15N double labeled sample in H2O

#	Name	Isotope labeling	Concentration
1	Organomercurial Lyase	[U-98% 15N; U-98% 13C]	1.2 mM
2	sodium phosphate		10 mM
3	sodium chloride		10 mM
4	DTT		7.5 mM
5	EDTA		1 mM
6	H2O		90 %
7	D2O		10 %

Sample #2

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 15N, 13C double-labeled sample in D2O

#	Name	Isotope labeling	Concentration
8	Organomercurial Lyase	[U-98% 15N; U-98% 13C]	1.2 mM
9	sodium phosphate		10 mM
10	sodium chloride		10 mM
11	DTT		7.5 mM
12	EDTA		1 mM
13	D2O		99.9 %

Sample #3

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 15N, 13C, partially deuterated sample

#	Name	Isotope labeling	Concentration
14	Organomercurial Lyase	[U-98% 15N; U-98% 13C; U-70% 2H]	1.2 mM
15	sodium phosphate		10 mM
16	sodium chloride		10 mM
17	DTT		7.5 mM
18	EDTA		1 mM
19	H2O		90 %
20	D2O		10 %

Chem. Shift Complete2

Sequence coverage: 20.3 %, Completeness: 42.9 %, Completeness (bb): 50.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	42.9 % (2037 of 4748)	42.4 % (1027 of 2424)	42.1 % (798 of 1894)	49.3 % (212 of 430)
Backbone	50.0 % (1249 of 2500)	50.4 % (429 of 852)	49.3 % (614 of 1246)	51.2 % (206 of 402)
Sidechain	37.4 % (989 of 2646)	38.1 % (599 of 1572)	36.7 % (384 of 1046)	21.4 % (6 of 28)
Aromatic	4.1 % (14 of 340)	5.3 % (9 of 170)	3.0 % (5 of 164)	0.0 % (0 of 6)
Methyl	44.5 % (258 of 580)	46.2 % (134 of 290)	42.8 % (124 of 290)

1. Organomercurial Lyase

Show sample condition

Sample

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 13C, 15N double labeled sample in H2O

#	Name	Isotope labeling	Concentration
1	Organomercurial Lyase	[U-98% 15N; U-98% 13C]	1.2 mM
2	sodium phosphate		10 mM
3	sodium chloride		10 mM
4	DTT		7.5 mM
5	EDTA		1 mM
6	H2O		90 %
7	D2O		10 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291
¹³C	DSS	methyl protons	internal	indirect	0.2514495

Referencing offset: -0.04 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291
¹³C	DSS	methyl protons	internal	indirect	0.2514495

Referencing offset: -0.04 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291
¹³C	DSS	methyl protons	internal	indirect	0.2514495

Referencing offset: -0.05 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291
¹³C	DSS	methyl protons	internal	indirect	0.2514495

Referencing offset: 0.27 ppm, Outliers: 3 Detail

Release date

2004-07-05

Citation

1H, 15N, and 13C resonance assignment of the 23 kDa organomercurial lyase MerB in its free and mercury-bound forms
Di Lello, P., Benison, G.C., Omichinski, J.G., Legault, P.
J. Biomol. NMR (2004), 29, 457-458, PubMed 15213467 , DOI 10.1023/B:JNMR.0000032559.32474.a1 , Abstract

Related entities 1. Organomercurial Lyase, : 1 : 12 : 6 : 7 entities Detail

Experiments performed 11 experiments Detail

1 1H-15N HSQC

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Varian INOVA (800 MHz)

Sample #1

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 13C, 15N double labeled sample in H2O

#	Name	Isotope labeling	Concentration
1	Organomercurial Lyase	[U-98% 15N; U-98% 13C]	1.2 mM
2	sodium phosphate		10 mM
3	sodium chloride		10 mM
4	DTT		7.5 mM
5	EDTA		1 mM
6	H2O		90 %
7	D2O		10 %

Sample #2

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 15N, 13C double-labeled sample in D2O

#	Name	Isotope labeling	Concentration
8	Organomercurial Lyase	[U-98% 15N; U-98% 13C]	1.2 mM
9	sodium phosphate		10 mM
10	sodium chloride		10 mM
11	DTT		7.5 mM
12	EDTA		1 mM
13	D2O		99.9 %

Sample #3

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 15N, 13C, partially deuterated sample

#	Name	Isotope labeling	Concentration
14	Organomercurial Lyase	[U-98% 15N; U-98% 13C; U-70% 2H]	1.2 mM
15	sodium phosphate		10 mM
16	sodium chloride		10 mM
17	DTT		7.5 mM
18	EDTA		1 mM
19	H2O		90 %
20	D2O		10 %

2 HNCACB

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Varian INOVA (800 MHz)

Sample #1

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 13C, 15N double labeled sample in H2O

#	Name	Isotope labeling	Concentration
1	Organomercurial Lyase	[U-98% 15N; U-98% 13C]	1.2 mM
2	sodium phosphate		10 mM
3	sodium chloride		10 mM
4	DTT		7.5 mM
5	EDTA		1 mM
6	H2O		90 %
7	D2O		10 %

Sample #2

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 15N, 13C double-labeled sample in D2O

#	Name	Isotope labeling	Concentration
8	Organomercurial Lyase	[U-98% 15N; U-98% 13C]	1.2 mM
9	sodium phosphate		10 mM
10	sodium chloride		10 mM
11	DTT		7.5 mM
12	EDTA		1 mM
13	D2O		99.9 %

Sample #3

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 15N, 13C, partially deuterated sample

#	Name	Isotope labeling	Concentration
14	Organomercurial Lyase	[U-98% 15N; U-98% 13C; U-70% 2H]	1.2 mM
15	sodium phosphate		10 mM
16	sodium chloride		10 mM
17	DTT		7.5 mM
18	EDTA		1 mM
19	H2O		90 %
20	D2O		10 %

3 (HB)CBCA(CO)NNH

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Varian INOVA (800 MHz)

Sample #1

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 13C, 15N double labeled sample in H2O

#	Name	Isotope labeling	Concentration
1	Organomercurial Lyase	[U-98% 15N; U-98% 13C]	1.2 mM
2	sodium phosphate		10 mM
3	sodium chloride		10 mM
4	DTT		7.5 mM
5	EDTA		1 mM
6	H2O		90 %
7	D2O		10 %

Sample #2

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 15N, 13C double-labeled sample in D2O

#	Name	Isotope labeling	Concentration
8	Organomercurial Lyase	[U-98% 15N; U-98% 13C]	1.2 mM
9	sodium phosphate		10 mM
10	sodium chloride		10 mM
11	DTT		7.5 mM
12	EDTA		1 mM
13	D2O		99.9 %

Sample #3

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 15N, 13C, partially deuterated sample

#	Name	Isotope labeling	Concentration
14	Organomercurial Lyase	[U-98% 15N; U-98% 13C; U-70% 2H]	1.2 mM
15	sodium phosphate		10 mM
16	sodium chloride		10 mM
17	DTT		7.5 mM
18	EDTA		1 mM
19	H2O		90 %
20	D2O		10 %

4 HNCO

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Varian INOVA (800 MHz)

Sample #1

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 13C, 15N double labeled sample in H2O

#	Name	Isotope labeling	Concentration
1	Organomercurial Lyase	[U-98% 15N; U-98% 13C]	1.2 mM
2	sodium phosphate		10 mM
3	sodium chloride		10 mM
4	DTT		7.5 mM
5	EDTA		1 mM
6	H2O		90 %
7	D2O		10 %

Sample #2

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 15N, 13C double-labeled sample in D2O

#	Name	Isotope labeling	Concentration
8	Organomercurial Lyase	[U-98% 15N; U-98% 13C]	1.2 mM
9	sodium phosphate		10 mM
10	sodium chloride		10 mM
11	DTT		7.5 mM
12	EDTA		1 mM
13	D2O		99.9 %

Sample #3

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 15N, 13C, partially deuterated sample

#	Name	Isotope labeling	Concentration
14	Organomercurial Lyase	[U-98% 15N; U-98% 13C; U-70% 2H]	1.2 mM
15	sodium phosphate		10 mM
16	sodium chloride		10 mM
17	DTT		7.5 mM
18	EDTA		1 mM
19	H2O		90 %
20	D2O		10 %

5 HCCH-COSY

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Varian INOVA (800 MHz)

Sample #1

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 13C, 15N double labeled sample in H2O

#	Name	Isotope labeling	Concentration
1	Organomercurial Lyase	[U-98% 15N; U-98% 13C]	1.2 mM
2	sodium phosphate		10 mM
3	sodium chloride		10 mM
4	DTT		7.5 mM
5	EDTA		1 mM
6	H2O		90 %
7	D2O		10 %

Sample #2

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 15N, 13C double-labeled sample in D2O

#	Name	Isotope labeling	Concentration
8	Organomercurial Lyase	[U-98% 15N; U-98% 13C]	1.2 mM
9	sodium phosphate		10 mM
10	sodium chloride		10 mM
11	DTT		7.5 mM
12	EDTA		1 mM
13	D2O		99.9 %

Sample #3

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 15N, 13C, partially deuterated sample

#	Name	Isotope labeling	Concentration
14	Organomercurial Lyase	[U-98% 15N; U-98% 13C; U-70% 2H]	1.2 mM
15	sodium phosphate		10 mM
16	sodium chloride		10 mM
17	DTT		7.5 mM
18	EDTA		1 mM
19	H2O		90 %
20	D2O		10 %

6 HCCH-TOCSY

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Varian INOVA (800 MHz)

Sample #1

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 13C, 15N double labeled sample in H2O

#	Name	Isotope labeling	Concentration
1	Organomercurial Lyase	[U-98% 15N; U-98% 13C]	1.2 mM
2	sodium phosphate		10 mM
3	sodium chloride		10 mM
4	DTT		7.5 mM
5	EDTA		1 mM
6	H2O		90 %
7	D2O		10 %

Sample #2

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 15N, 13C double-labeled sample in D2O

#	Name	Isotope labeling	Concentration
8	Organomercurial Lyase	[U-98% 15N; U-98% 13C]	1.2 mM
9	sodium phosphate		10 mM
10	sodium chloride		10 mM
11	DTT		7.5 mM
12	EDTA		1 mM
13	D2O		99.9 %

Sample #3

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 15N, 13C, partially deuterated sample

#	Name	Isotope labeling	Concentration
14	Organomercurial Lyase	[U-98% 15N; U-98% 13C; U-70% 2H]	1.2 mM
15	sodium phosphate		10 mM
16	sodium chloride		10 mM
17	DTT		7.5 mM
18	EDTA		1 mM
19	H2O		90 %
20	D2O		10 %

7 CT-HNCA

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Varian INOVA (800 MHz)

Sample #1

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 13C, 15N double labeled sample in H2O

#	Name	Isotope labeling	Concentration
1	Organomercurial Lyase	[U-98% 15N; U-98% 13C]	1.2 mM
2	sodium phosphate		10 mM
3	sodium chloride		10 mM
4	DTT		7.5 mM
5	EDTA		1 mM
6	H2O		90 %
7	D2O		10 %

Sample #2

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 15N, 13C double-labeled sample in D2O

#	Name	Isotope labeling	Concentration
8	Organomercurial Lyase	[U-98% 15N; U-98% 13C]	1.2 mM
9	sodium phosphate		10 mM
10	sodium chloride		10 mM
11	DTT		7.5 mM
12	EDTA		1 mM
13	D2O		99.9 %

Sample #3

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 15N, 13C, partially deuterated sample

#	Name	Isotope labeling	Concentration
14	Organomercurial Lyase	[U-98% 15N; U-98% 13C; U-70% 2H]	1.2 mM
15	sodium phosphate		10 mM
16	sodium chloride		10 mM
17	DTT		7.5 mM
18	EDTA		1 mM
19	H2O		90 %
20	D2O		10 %

8 CT-HN(CO)CA

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Varian INOVA (800 MHz)

Sample #1

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 13C, 15N double labeled sample in H2O

#	Name	Isotope labeling	Concentration
1	Organomercurial Lyase	[U-98% 15N; U-98% 13C]	1.2 mM
2	sodium phosphate		10 mM
3	sodium chloride		10 mM
4	DTT		7.5 mM
5	EDTA		1 mM
6	H2O		90 %
7	D2O		10 %

Sample #2

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 15N, 13C double-labeled sample in D2O

#	Name	Isotope labeling	Concentration
8	Organomercurial Lyase	[U-98% 15N; U-98% 13C]	1.2 mM
9	sodium phosphate		10 mM
10	sodium chloride		10 mM
11	DTT		7.5 mM
12	EDTA		1 mM
13	D2O		99.9 %

Sample #3

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 15N, 13C, partially deuterated sample

#	Name	Isotope labeling	Concentration
14	Organomercurial Lyase	[U-98% 15N; U-98% 13C; U-70% 2H]	1.2 mM
15	sodium phosphate		10 mM
16	sodium chloride		10 mM
17	DTT		7.5 mM
18	EDTA		1 mM
19	H2O		90 %
20	D2O		10 %

9 C(CC)TOCSY-NNH

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Varian INOVA (800 MHz)

Sample #1

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 13C, 15N double labeled sample in H2O

#	Name	Isotope labeling	Concentration
1	Organomercurial Lyase	[U-98% 15N; U-98% 13C]	1.2 mM
2	sodium phosphate		10 mM
3	sodium chloride		10 mM
4	DTT		7.5 mM
5	EDTA		1 mM
6	H2O		90 %
7	D2O		10 %

Sample #2

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 15N, 13C double-labeled sample in D2O

#	Name	Isotope labeling	Concentration
8	Organomercurial Lyase	[U-98% 15N; U-98% 13C]	1.2 mM
9	sodium phosphate		10 mM
10	sodium chloride		10 mM
11	DTT		7.5 mM
12	EDTA		1 mM
13	D2O		99.9 %

Sample #3

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 15N, 13C, partially deuterated sample

#	Name	Isotope labeling	Concentration
14	Organomercurial Lyase	[U-98% 15N; U-98% 13C; U-70% 2H]	1.2 mM
15	sodium phosphate		10 mM
16	sodium chloride		10 mM
17	DTT		7.5 mM
18	EDTA		1 mM
19	H2O		90 %
20	D2O		10 %

10 H(CC-CO)NH-TOCSY

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Varian INOVA (800 MHz)

Sample #1

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 13C, 15N double labeled sample in H2O

#	Name	Isotope labeling	Concentration
1	Organomercurial Lyase	[U-98% 15N; U-98% 13C]	1.2 mM
2	sodium phosphate		10 mM
3	sodium chloride		10 mM
4	DTT		7.5 mM
5	EDTA		1 mM
6	H2O		90 %
7	D2O		10 %

Sample #2

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 15N, 13C double-labeled sample in D2O

#	Name	Isotope labeling	Concentration
8	Organomercurial Lyase	[U-98% 15N; U-98% 13C]	1.2 mM
9	sodium phosphate		10 mM
10	sodium chloride		10 mM
11	DTT		7.5 mM
12	EDTA		1 mM
13	D2O		99.9 %

Sample #3

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 15N, 13C, partially deuterated sample

#	Name	Isotope labeling	Concentration
14	Organomercurial Lyase	[U-98% 15N; U-98% 13C; U-70% 2H]	1.2 mM
15	sodium phosphate		10 mM
16	sodium chloride		10 mM
17	DTT		7.5 mM
18	EDTA		1 mM
19	H2O		90 %
20	D2O		10 %

11 13C-filtered 1D WATERGATE

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Varian INOVA (800 MHz)

Sample #1

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 13C, 15N double labeled sample in H2O

#	Name	Isotope labeling	Concentration
1	Organomercurial Lyase	[U-98% 15N; U-98% 13C]	1.2 mM
2	sodium phosphate		10 mM
3	sodium chloride		10 mM
4	DTT		7.5 mM
5	EDTA		1 mM
6	H2O		90 %
7	D2O		10 %

Sample #2

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 15N, 13C double-labeled sample in D2O

#	Name	Isotope labeling	Concentration
8	Organomercurial Lyase	[U-98% 15N; U-98% 13C]	1.2 mM
9	sodium phosphate		10 mM
10	sodium chloride		10 mM
11	DTT		7.5 mM
12	EDTA		1 mM
13	D2O		99.9 %

Sample #3

Temperature 300 (±0.5) K, pH 7.5 (±0.05), Details 15N, 13C, partially deuterated sample

#	Name	Isotope labeling	Concentration
14	Organomercurial Lyase	[U-98% 15N; U-98% 13C; U-70% 2H]	1.2 mM
15	sodium phosphate		10 mM
16	sodium chloride		10 mM
17	DTT		7.5 mM
18	EDTA		1 mM
19	H2O		90 %
20	D2O		10 %

Chemical shift validation 6 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr6055_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	True (see coodinates for details)
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:96:CYS:SG	2:1:HG:HG	oxidized, CA 56.95, CB 37.97 ppm	unknown	n/a
2:1:HG:HG	3:1:DTT:S1	unknown	unknown	n/a
2:1:HG:HG	3:1:DTT:S4	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
2	1	HG	MERCURY (II) ION	None
3	1	DTT	2,3-DIHYDROXY-1,4-DITHIOBUTANE	Assigned chemical shifts

Content subtype: bmr6055_3.str

#	Content subtype	Saveframe	Status	# of rows	Sequence coverage (%)
1	Assigned chemical shifts	shift_set_1	Warning	1910	87.7 (chain: 1, length: 212)
2	Assigned chemical shifts	shift_set_2	Warning	2	100.0 (chain: 3, length: 1)
1	Chemical shift references	chemical_shift_reference	OK	3	No information

Assigned chemical shifts

Saveframe: shift_set_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 212, Sequence coverage: 87.7%
- Total number of assignments
  - ¹H chemical shifts: 1062
  - ¹³C chemical shifts: 670
  - ¹⁵N chemical shifts: 178
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1
Saveframe: shift_set_2
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 3, Chain length: 1, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 2
- Completeness of assignments
  - Entity_assemble_ID: 3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	1212	850	70.1
¹³C chemical shifts	947	670	70.7
¹⁵N chemical shifts	228	178	78.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	426	361	84.7
¹³C chemical shifts	424	349	82.3
¹⁵N chemical shifts	201	172	85.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	786	489	62.2
¹³C chemical shifts	523	321	61.4
¹⁵N chemical shifts	27	6	22.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	148	106	71.6
¹³C chemical shifts	148	107	72.3

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BMRB: 6055

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Organomercurial Lyase, : 1 : 12 : 6 : 7 entities Detail

Experiments performed 11 experiments Detail

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Chemical shift validation 6 contents Detail