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BMRB: 34399

6RPV

Extremely stable monomeric variant of human cystatin C with single amino acid substitution

Authors

Zhukov, I., Rodziewicz-Motowidlo, S., Maszota-Zieleniak, M., Jurczak, P., Kozak, M.

Assembly

Cystatin-C

Entity

1. Cystatin-C (polymer, Thiol state: all disulfide bound), 120 monomers, 13304.91 Da Detail

SSPGKPPRLV GGPMDASVEE EGVRRALDFA VGEYNKASND MYHSRALQVV RARKQIGAGV NYFLDVELGR TTCTKTQPNL DNCPFHDQPH LKRKAFCSFQ IYAVPWQGTM TLSKSTCQDA

Formula weight

13304.91 Da

Entity Connection

disulfide 2 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS73:SG	1:CYS83:SG
2	disulfide	sing	1:CYS97:SG	1:CYS117:SG

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 84.7 %, Completeness (bb): 93.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	84.7 % (1161 of 1370)	84.8 % (607 of 716)	85.6 % (453 of 529)	80.8 % (101 of 125)
Backbone	93.3 % (657 of 704)	93.8 % (226 of 241)	94.0 % (330 of 351)	90.2 % (101 of 112)
Sidechain	79.0 % (614 of 777)	80.2 % (381 of 475)	80.6 % (233 of 289)	0.0 % (0 of 13)
Aromatic	0.0 % (0 of 106)	0.0 % (0 of 53)	0.0 % (0 of 52)	0.0 % (0 of 1)
Methyl	99.1 % (109 of 110)	98.2 % (54 of 55)	100.0 % (55 of 55)

1. entity 1

SSPGKPPRLV GGPMDASVEE EGVRRALDFA VGEYNKASND MYHSRALQVV RARKQIGAGV NYFLDVELGR TTCTKTQPNL DNCPFHDQPH LKRKAFCSFQ IYAVPWQGTM TLSKSTCQDA

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 298 K, pH 7.4 (±0.1), Details 0.5 mM [U-99% 15N] hCC V57G, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	hCC V57G	[U-99% 15N]	0.5 mM
2	phosphate buffer	natural abundance	50 mM
3	NaCl	natural abundance	50 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 298 K, pH 7.4 (±0.1), Details 0.5 mM [U-99% 13C; U-99% 15N] hCC V57G, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
4	hCC V57G	[U-99% 13C; U-99% 15N]	0.5 mM
5	phosphate buffer	natural abundance	50 mM
6	NaCl	natural abundance	50 mM

LACS Plot; CA

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

Referencing offset: -0.06 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: -0.06 ppm, Outliers: 1 Detail

LACS Plot; HA

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

Referencing offset: -0.08 ppm, Outliers: 2 Detail

LACS Plot; CO

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

Referencing offset: 0.28 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 6RPV, Strand ID: A Detail

Release date

2019-10-10

Citation

NMR and crystallographic structural studies of the extremely stable monomeric variant of human cystatin C with single amino acid substitution
Maszota-Zieleniak, M., Jurczak, P., Orlikowska, M., Zhukov, I., Borek, D., Otwinowski, Z., Skowron, P., Pietralik, Z., Kozak, M., Szymanska, A., Rodziewicz-Motowidlo, S.
FEBS J. (2019), 287, 361-376, PubMed 31330077 , DOI 10.1111/febs.15010 , Abstract

Related entities 1. Cystatin-C, : 1 : 1 : 9 : 125 entities Detail

Interaction partners 1. Cystatin-C, : 6 interactors Detail

More details for 6 interactors identified by 5 citations

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC

Instrument

Agilent DDR2 - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 298 K, pH 7.4 (±0.1), Details 0.5 mM [U-99% 15N] hCC V57G, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	hCC V57G	[U-99% 15N]	0.5 mM
2	phosphate buffer	natural abundance	50 mM
3	NaCl	natural abundance	50 mM

2 2D 1H-13C HSQC