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Solution Structure of the Bacillus cereus Metallo-Beta-Lactamase BcII
Authors
Karsisiotis, A., Damblon, C.F., Roberts, G.CK.
Assembly
BcII
Entity
1. BcII (polymer, Thiol state: all other bound), 227 monomers, 24960.21 Da Detail

SQKVEKTVIK NETGTISISQ LNKNVWVHTE LGSFNGEAVP SNGLVLNTSK GLVLVDSSWD DKLTKELIEM VEKKFQKRVT DVIITHAHAD RIGGIKTLKE RGIKAHSTAL TAELAKKNGY EEPLGDLQTV TNLKFGNMKV ETFYPGKGHT EDNIVVWLPQ YNILVGGCLV KSTSAKDLGN VADAYVNEWS TSIENVLKRY RNINAVVPGH GEVGDKGLLL HTLDLLK


2. ZINC ION (non-polymer, Thiol state: not present), 65.409 × 2 Da
Total weight
25091.03 Da
Max. entity weight
24960.21 Da
Entity Connection
na 1 Detail

IDTypeValue orderAtom ID 1Atom ID 2
1nasing1:CYS168:SG2:ZN1:ZN

Source organism
Bacillus cereus
Exptl. method
solution NMR
Refine. method
simulated annealing, torsion angle dynamics
Data set
assigned_chemical_shifts
Chem. Shift Complete1
Sequence coverage: 99.6 %, Completeness: 82.9 %, Completeness (bb): 75.7 % Detail

Polymer type: polypeptide(L)

Total1H13C15N
All82.9 % (2183 of 2634)95.2 % (1295 of 1360)78.4 % (805 of 1027)33.6 % (83 of 247)
Backbone75.7 % (1023 of 1352)97.4 % (457 of 469)73.5 % (486 of 661)36.0 % (80 of 222)
Sidechain91.7 % (1365 of 1489)94.1 % (838 of 891)91.4 % (524 of 573)12.0 % (3 of 25)
Aromatic80.8 % (126 of 156)96.2 % (75 of 78)68.9 % (51 of 74) 0.0 % (0 of 4)
Methyl99.3 % (300 of 302)99.3 % (150 of 151)99.3 % (150 of 151)

1. BcII

SQKVEKTVIK NETGTISISQ LNKNVWVHTE LGSFNGEAVP SNGLVLNTSK GLVLVDSSWD DKLTKELIEM VEKKFQKRVT DVIITHAHAD RIGGIKTLKE RGIKAHSTAL TAELAKKNGY EEPLGDLQTV TNLKFGNMKV ETFYPGKGHT EDNIVVWLPQ YNILVGGCLV KSTSAKDLGN VADAYVNEWS TSIENVLKRY RNINAVVPGH GEVGDKGLLL HTLDLLK

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.4, Details BcII (15N) ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)


#NameIsotope labelingTypeConcentration
1BcII[U-99% 15N]1 mM
2MESnatural abundance20 mM
3Zinc Chloridenatural abundance0.2 mM
4sodium chloridenatural abundance100 mM
5H2Onatural abundance90 %
6D2Onatural abundance10 %
Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.4, Details BcII (13C,15N) ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)


#NameIsotope labelingTypeConcentration
7BcII[U-99% 13C; U-99% 15N]1 mM
8MESnatural abundance20 mM
9Zinc Chloridenatural abundance0.2 mM
10sodium chloridenatural abundance100 mM
11H2Onatural abundance90 %
12D2Onatural abundance10 %

Chem. Shift Complete2
Sequence coverage: 99.6 %, Completeness: 75.8 %, Completeness (bb): 70.5 % Detail

Polymer type: polypeptide(L)

Total1H13C15N
All75.8 % (3994 of 5268)94.4 % (2568 of 2720)53.7 % (1103 of 2054)65.4 % (323 of 494)
Backbone70.5 % (1906 of 2704)97.5 % (915 of 938)52.6 % (695 of 1322)66.7 % (296 of 444)
Sidechain79.3 % (2361 of 2978)92.8 % (1653 of 1782)59.4 % (681 of 1146)54.0 % (27 of 50)
Aromatic60.9 % (190 of 312)83.3 % (130 of 156)37.8 % (56 of 148)50.0 % (4 of 8)
Methyl82.0 % (495 of 604)99.3 % (300 of 302)64.6 % (195 of 302)

1. BcII

SQKVEKTVIK NETGTISISQ LNKNVWVHTE LGSFNGEAVP SNGLVLNTSK GLVLVDSSWD DKLTKELIEM VEKKFQKRVT DVIITHAHAD RIGGIKTLKE RGIKAHSTAL TAELAKKNGY EEPLGDLQTV TNLKFGNMKV ETFYPGKGHT EDNIVVWLPQ YNILVGGCLV KSTSAKDLGN VADAYVNEWS TSIENVLKRY RNINAVVPGH GEVGDKGLLL HTLDLLK

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.4, Details BcII (15N) ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)


#NameIsotope labelingTypeConcentration
1BcII[U-99% 15N]1 mM
2MESnatural abundance20 mM
3Zinc Chloridenatural abundance0.2 mM
4sodium chloridenatural abundance100 mM
5H2Onatural abundance90 %
6D2Onatural abundance10 %
Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.4, Details BcII (13C,15N) ~1mM in 20 mM MES, 100 mM NaCl, 0.2mM ZnCl2, pH 6.4, in H2O(90%)/D2O(10%)


#NameIsotope labelingTypeConcentration
7BcII[U-99% 13C; U-99% 15N]1 mM
8MESnatural abundance20 mM
9Zinc Chloridenatural abundance0.2 mM
10sodium chloridenatural abundance100 mM
11H2Onatural abundance90 %
12D2Onatural abundance10 %

Protein Blocks Logo
Calculated from 20 models in PDB: 2M5C, Strand ID: A Detail


Release date
2013-08-13
Citation 1
Complete ¹H, ¹⁵N, and ¹³C resonance assignments of Bacillus cereus metallo-β-lactamase and its complex with the inhibitor R-thiomandelic acid
Karsisiotis, A., Damblon, C.F., Roberts, G.C.
Biomol. NMR Assign. (2014), 8, 313-318, PubMed 23838816 , DOI 10.1007/s12104-013-9507-1 ,
Citation 2
Complete 1H, 15N and 13C Resonance Assignments of the 25 kDa Bacillus cereus Metallo-Beta-Lactamase BcII and its Complex with the Broad Spectrum Inhibitor R-Thiomandelic Acid
Karsisiotis, A., Damblon, C.F., Roberts, G.C.
Biomol. NMR Assignments
Related entities 1. BcII, : 1 : 14 : 1 : 30 : 72 entities Detail
Experiments performed 17 experiments Detail
NMR combined restraints 5 contents Detail
Keywords Bacillus cereus, BcII, Metallo-Beta-Lactamase, Solution NMR