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- PDB-5ypi: Crystal structure of NDM-1 bound to hydrolyzed imipenem represent... -

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Basic information

Entry
Database: PDB / ID: 5ypi
TitleCrystal structure of NDM-1 bound to hydrolyzed imipenem representing an EI1 complex
ComponentsMetallo-beta-lactamase NDM-1
KeywordsHYDROLASE / NDM-1 / Imipenem / EI1 complex
Function / homology
Function and homology information


beta-lactamase / metal ion binding
Similarity search - Function
Metallo-beta-lactamase superfamily / Metallo-beta-lactamase superfamily / Metallo-beta-lactamase / Ribonuclease Z/Hydroxyacylglutathione hydrolase-like / Metallo-beta-lactamase; Chain A / Ribonuclease Z/Hydroxyacylglutathione hydrolase-like / Prokaryotic membrane lipoprotein lipid attachment site profile. / 4-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
Chem-8YF / Metallo-beta-lactamase type 2 / Metallo-beta-lactamase type 2
Similarity search - Component
Biological speciesEscherichia coli (E. coli)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.3 Å
AuthorsFeng, H. / Wang, D. / Liu, W.
CitationJournal: Nat Commun / Year: 2017
Title: The mechanism of NDM-1-catalyzed carbapenem hydrolysis is distinct from that of penicillin or cephalosporin hydrolysis.
Authors: Feng, H. / Liu, X. / Wang, S. / Fleming, J. / Wang, D.C. / Liu, W.
History
DepositionNov 1, 2017Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Feb 21, 2018Provider: repository / Type: Initial release
Revision 1.1May 16, 2018Group: Data collection / Category: diffrn_source
Item: _diffrn_source.pdbx_synchrotron_beamline / _diffrn_source.pdbx_synchrotron_site
Revision 1.2Nov 22, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / entity / pdbx_entity_nonpoly / pdbx_initial_refinement_model / struct_conn
Item: _chem_comp.name / _database_2.pdbx_DOI ..._chem_comp.name / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Metallo-beta-lactamase NDM-1
B: Metallo-beta-lactamase NDM-1
C: Metallo-beta-lactamase NDM-1
D: Metallo-beta-lactamase NDM-1
E: Metallo-beta-lactamase NDM-1
F: Metallo-beta-lactamase NDM-1
G: Metallo-beta-lactamase NDM-1
H: Metallo-beta-lactamase NDM-1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)209,44041
Polymers205,0558
Non-polymers4,38533
Water15,709872
1
A: Metallo-beta-lactamase NDM-1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)26,1765
Polymers25,6321
Non-polymers5444
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area170 Å2
ΔGint-12 kcal/mol
Surface area9610 Å2
MethodPISA
2
B: Metallo-beta-lactamase NDM-1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)26,1765
Polymers25,6321
Non-polymers5444
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area0 Å2
ΔGint0 kcal/mol
Surface area9620 Å2
MethodPISA
3
C: Metallo-beta-lactamase NDM-1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)26,3087
Polymers25,6321
Non-polymers6766
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area0 Å2
ΔGint0 kcal/mol
Surface area9620 Å2
MethodPISA
4
D: Metallo-beta-lactamase NDM-1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)26,1765
Polymers25,6321
Non-polymers5444
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area0 Å2
ΔGint0 kcal/mol
Surface area9570 Å2
MethodPISA
5
E: Metallo-beta-lactamase NDM-1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)26,1725
Polymers25,6321
Non-polymers5404
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area0 Å2
ΔGint0 kcal/mol
Surface area9670 Å2
MethodPISA
6
F: Metallo-beta-lactamase NDM-1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)26,0804
Polymers25,6321
Non-polymers4483
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area0 Å2
ΔGint0 kcal/mol
Surface area9610 Å2
MethodPISA
7
G: Metallo-beta-lactamase NDM-1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)26,1765
Polymers25,6321
Non-polymers5444
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area0 Å2
ΔGint0 kcal/mol
Surface area9580 Å2
MethodPISA
8
H: Metallo-beta-lactamase NDM-1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)26,1765
Polymers25,6321
Non-polymers5444
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area0 Å2
ΔGint0 kcal/mol
Surface area9710 Å2
MethodPISA
Unit cell
Length a, b, c (Å)69.380, 74.100, 154.520
Angle α, β, γ (deg.)90.00, 90.26, 90.00
Int Tables number4
Space group name H-MP1211

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Components

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein
Metallo-beta-lactamase NDM-1


Mass: 25631.820 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Gene: blaNDM-1 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A0A7Y424, UniProt: E5KIY2*PLUS

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Non-polymers , 6 types, 905 molecules

#2: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: Zn
#3: Chemical
ChemComp-8YF / (2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1H-pyrrole -5-carboxylic acid / Imipenem, hydrolyzed form / Imipenem


Mass: 317.361 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C12H19N3O5S / Feature type: SUBJECT OF INVESTIGATION / Comment: antibiotic*YM
#4: Chemical
ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: SO4
#5: Chemical ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#6: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C3H8O3
#7: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 872 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 1.94 Å3/Da / Density % sol: 36.5 %
Crystal growTemperature: 295 K / Method: vapor diffusion, hanging drop
Details: 28% (w/v) PEG 3350, 0.1M Bis-Tris, pH 5.8, 0.2M ammonium sulfate

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL19U1 / Wavelength: 0.97853 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: May 3, 2015
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97853 Å / Relative weight: 1
ReflectionResolution: 2.3→48.17 Å / Num. obs: 69446 / % possible obs: 95.2 % / Redundancy: 1.94 % / Rsym value: 0.08 / Net I/σ(I): 8.32
Reflection shellResolution: 2.3→2.36 Å / Redundancy: 2 % / Mean I/σ(I) obs: 2.06 / Rsym value: 0.457 / % possible all: 97.3

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Processing

Software
NameVersionClassification
PHENIX1.9_1692refinement
HKL-2000data reduction
HKL-2000data scaling
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4RL0

4rl0


Resolution: 2.3→42.42 Å / SU ML: 0.27 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 25.27
RfactorNum. reflection% reflection
Rfree0.2372 1988 2.87 %
Rwork0.1779 --
obs0.1796 69386 99.19 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Refinement stepCycle: LAST / Resolution: 2.3→42.42 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms13576 0 226 872 14674
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00414097
X-RAY DIFFRACTIONf_angle_d0.84919199
X-RAY DIFFRACTIONf_dihedral_angle_d11.8785098
X-RAY DIFFRACTIONf_chiral_restr0.0342136
X-RAY DIFFRACTIONf_plane_restr0.0032536
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.3-2.35750.32121120.25084805X-RAY DIFFRACTION99
2.3575-2.42120.3041680.24184797X-RAY DIFFRACTION100
2.4212-2.49250.30411450.23514797X-RAY DIFFRACTION100
2.4925-2.57290.25381430.22344812X-RAY DIFFRACTION100
2.5729-2.66490.27351440.21764824X-RAY DIFFRACTION100
2.6649-2.77160.28491430.21134803X-RAY DIFFRACTION100
2.7716-2.89770.29751430.20894808X-RAY DIFFRACTION100
2.8977-3.05040.27141340.19874796X-RAY DIFFRACTION100
3.0504-3.24140.23591350.1924840X-RAY DIFFRACTION99
3.2414-3.49160.23461440.16394830X-RAY DIFFRACTION99
3.4916-3.84280.20471450.15124748X-RAY DIFFRACTION98
3.8428-4.39830.18991450.13924786X-RAY DIFFRACTION98
4.3983-5.53950.19671380.13714803X-RAY DIFFRACTION99
5.5395-42.42740.21851490.174949X-RAY DIFFRACTION99
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
10.5023-0.3893-0.38090.60170.11970.4478-0.05280.54990.5381-0.34180.139-0.1334-0.26960.3523-0.00080.31160.04780.04090.3048-0.03580.3903-54.23091.3605-2.7362
21.7159-0.0608-0.24350.76890.31280.62390.00660.2686-0.5575-0.3111-0.2395-0.37320.1090.5712-0.0327-0.1524-0.14570.06580.39750.03120.4036-44.7285-5.19450.3016
31.282-0.08010.68160.9888-0.05911.7434-0.16330.07050.15720.09240.1181-0.0065-0.1655-0.0162-0.00010.16260.03110.0080.1637-0.02570.1782-56.5952-3.87235.3957
40.27950.2485-0.1450.2027-0.10250.127-0.0857-0.08680.0430.0519-0.01610.062-0.12160.03590.00010.31230.02-0.03830.2922-0.03450.3238-51.0439-11.380611.0292
50.4544-0.55840.05391.0207-0.64870.87330.168-0.0562-0.18940.40630.0152-0.11910.31750.11150.01090.2474-0.01460.02380.2046-0.00550.2485-55.6694-22.020910.6204
60.72920.49010.42060.6651-0.16670.69550.0425-0.4418-0.2373-0.08150.13540.15020.45980.01310.00160.3247-0.02870.02210.32310.00680.2102-58.7492-21.68193.2082
70.2958-0.20430.26730.5063-0.03450.32010.06150.1761-0.2859-0.223-0.0875-0.0490.0494-0.026800.2607-0.0251-0.00610.28310.00190.1984-56.2506-15.4764-5.6451
80.7140.02270.09080.5331-0.18971.5155-0.2727-0.07760.0117-0.8236-0.228-0.49370.7619-0.1424-0.02840.50790.04550.03780.3734-0.03330.445-41.5654-23.4105-5.1839
90.43340.2634-0.18080.8512-0.47090.8825-0.0264-0.0018-0.028-0.47530.0523-0.02140.31530.014300.33190.0315-0.0090.316-0.0030.2324-50.9683-20.9868-10.4945
100.3914-0.37920.00971.18510.19631.6374-0.15620.15130.87160.08340.0891-0.0942-0.34440.09170.0010.2045-0.0336-0.01020.3132-0.01020.3886-52.4337-3.1739-77.7959
111.20750.7282-0.78340.6159-0.32770.88910.10790.0920.38260.16610.01-0.1509-0.07960.0347-0.00010.29930.0437-0.01970.2868-0.06040.3107-59.1416-3.9141-69.8564
120.21670.2830.04640.4030.16820.0461-0.1211-0.30210.1361-0.19810.1558-0.2745-0.55930.2277-00.33810.0407-0.03820.3149-0.00050.349-52.1696-11.7378-66.021
13-0.0309-0.0245-0.06921.3626-0.68011.01310.2653-0.1443-0.14870.4289-0.1987-0.11850.2582-0.34020.00080.24260.00490.00360.3359-0.03330.2445-56.036-22.6132-66.642
140.33240.4085-0.28721.1183-0.52420.39690.13040.0829-0.05170.0692-0.118-0.1239-0.03150.007-0.00010.18340.03340.02410.3255-0.00910.2607-58.2891-19.7108-77.7783
150.52310.0489-0.21841.6893-0.05081.05430.06450.0617-0.0488-0.2233-0.0564-0.14110.10140.1830.00010.28530.01470.01480.3097-0.010.2467-48.8252-21.6067-86.3294
160.4375-0.38430.42230.5976-0.23280.47950.06270.4067-0.5522-0.6377-0.0780.2370.2488-0.1964-0.00040.67950.0491-0.02610.4131-0.01510.4412-49.8678-26.3819-41.3881
170.75580.2618-0.37510.5123-0.43462.12120.37870.2432-0.0038-0.1855-0.21630.04020.0763-0.28290.00440.46980.0022-0.07320.3458-0.02370.2264-55.2315-19.3936-38.3125
181.36320.269-0.53781.1389-0.15160.47690.1038-0.1465-0.2835-0.1538-0.1160.00380.52270.07240.00010.3690.0119-0.02180.24870.03440.196-46.4412-21.9291-31.5474
190.19820.0866-0.37530.5711-0.01730.6424-0.2832-0.2925-0.0370.38860.1128-0.1878-0.2061-0.0516-00.36110.02430.0010.2998-0.00170.2811-51.4155-9.9879-26.9515
200.22910.0130.19830.88940.05030.7627-0.0045-0.14150.01180.3202-0.08480.0113-0.23960.30660.00010.33680.00260.00040.3135-0.00920.2526-47.3203-2.3771-28.9301
211.31990.7239-0.7370.5045-0.1311.64450.0145-0.0924-0.1106-0.16220.01930.00740.07830.220300.4240.0384-0.03180.3063-0.00120.2179-46.2224-5.9414-39.1277
220.6905-0.0871-0.37960.6386-0.64490.9184-0.15010.01340.0211-0.28280.01540.0559-0.1646-0.32220.0010.4259-0.0167-0.01790.4690.03940.4857-62.5015-1.7202-43.3203
230.1791-0.285-0.06260.48510.38370.3911-0.0261-0.0844-0.0276-0.23680.03950.02910.16360.02860.00010.478-0.0289-0.01880.3594-0.02110.2659-50.2901-6.4747-47.577
240.4597-1.06640.39933.2892-0.64850.40980.58980.0365-0.0043-1.4287-0.12210.58190.10050.08970.21680.26830.0072-0.02280.3209-0.02350.3047-58.3338-0.332-51.1437
250.31380.47980.17830.84250.56470.72550.2510.0851-0.13610.0498-0.1794-0.1819-0.00750.0959-0.01790.52580.0034-0.0530.39420.01920.3692-19.2827-63.385-35.65
261.1273-0.3072-1.07882.40580.2571.51430.0059-0.037-0.1426-0.03030.0005-0.10010.1819-0.01250.00010.3326-0.0178-0.01060.309-0.00610.2533-18.8489-57.9599-42.7225
27-0.0061-0.0269-0.12411.69770.54652.5171-0.01520.0520.0422-0.00810.0288-0.002-0.18720.029800.2861-0.0243-0.00090.27890.00590.2442-18.1464-42.3779-38.6557
281.4725-1.27330.48761.117-0.67411.63-0.07760.1931-0.3556-0.47670.20690.2865-0.1432-0.671-0.02440.6302-0.0434-0.15030.1688-0.01760.351-19.4003-24.285-16.9421
290.4648-0.13380.63911.03030.48011.3862-0.2872-0.01650.369-0.16960.58130.61320.7298-0.8940.02020.3781-0.0191-0.00090.30560.01160.4531-25.2101-18.4667-8.0295
300.99990.5170.45723.164-0.40330.45120.0132-0.1847-0.1472-0.446-0.052-0.03570.02890.15230.00060.22880.00940.06370.14740.01930.2662-12.7623-18.7039-12.4824
311.08880.5422-0.53795.578-0.21891.0624-0.04870.04170.1298-0.16450.0230.0837-0.0378-0.1489-0.00030.2377-0.0186-0.0130.21990.0320.2646-14.3856-4.1261-10.9837
321.0637-0.40850.45650.2890.19531.7992-0.1080.72920.3595-0.20090.13581.1890.20890.37780.04710.44040.06760.02890.35270.17171.4238-32.4942-0.7538-8.8312
330.38-0.32060.49782.6041-1.55581.258-0.59380.3990.2209-2.29630.40481.61810.0438-0.40630.26470.8744-0.0154-0.44690.32910.06190.6951-25.9089-4.6634-20.5947
340.20690.1515-0.09630.3254-0.23520.18590.32650.274-0.3886-0.3506-0.23330.6995-0.1616-0.3181-0.00040.8132-0.0702-0.33490.5367-0.0210.9236-34.9570.815-17.5265
350.92230.0994-0.35552.13361.60952.6375-0.04160.1696-0.46590.335-0.0253-0.68281.05380.00070.04280.294-0.09550.01610.47710.11940.7249-46.4107-61.5367-61.7136
361.3161-0.0058-0.0150.68120.01322.3239-0.1096-0.1773-0.0096-0.16020.1616-0.03930.3180.921-0.00620.4254-0.0275-0.0880.3318-0.01220.5274-41.9909-55.1853-70.3933
370.7619-0.18360.67980.51750.06430.61470.02180.019-0.50590.1338-0.2364-0.17810.30290.01100.3855-0.0203-0.03780.32-0.01060.4098-51.509-53.2673-64.7332
380.66080.0845-0.33920.43220.47990.76180.07140.1336-0.5847-0.1958-0.13230.30510.11590.0102-0.00110.2765-0.038-0.01330.35270.03320.5017-56.3518-59.3196-66.6071
390.3331-0.1395-0.11940.4826-0.16260.11970.27730.37580.27930.07920.13940.17460.0333-0.29180.00070.359-0.0207-0.0610.3138-0.02690.3831-54.2438-48.945-73.4197
401.129-0.75360.41660.81370.10910.71-0.0493-0.15640.1096-0.4012-0.13910.3354-0.2754-0.3465-0.00030.2994-0.06130.00210.30540.00320.2855-57.159-38.2814-70.1168
410.6448-0.5636-0.07710.83180.51460.46570.121-0.27270.0054-0.0429-0.0803-0.2196-0.138-0.04330.00020.248-0.0135-0.01970.33940.03520.2487-54.1686-38.609-62.5537
420.46550.45250.10630.83310.0240.15740.1393-0.5196-0.19670.4923-0.2964-0.78570.22260.4011-0.02160.3062-0.01520.01810.40950.02650.3407-46.0734-44.8006-58.0667
431.50890.69730.60621.85790.49151.9092-0.41220.81740.1662-0.65130.5469-0.5709-0.09830.80290.3190.44970.00050.05770.5226-0.04140.481-36.0238-37.0066-68.8892
440.90.02810.2920.63870.06050.4495-0.1855-0.2223-0.22950.23060.2961-0.2913-0.1370.19690.00770.32770.0035-0.06020.40.0160.2801-41.9595-41.7105-57.4163
450.05230.01620.2099-0.00460.04240.85190.5474-0.3360.38290.2755-0.4328-0.03470.31660.98410.02360.3957-0.0347-0.02520.50280.02570.3514-33.673-35.6798-60.3947
460.5243-0.3463-0.34370.6648-0.14710.42850.05640.13230.6165-0.332-0.2286-0.0011-0.3825-0.00590.00070.3839-0.06130.04860.3316-0.03610.3547-14.7202-0.8615-55.1955
470.72080.0466-0.01330.28380.11171.37330.24190.066-0.57650.08470.54280.133-0.29730.92580.01060.374-0.10620.04120.4018-0.08310.3649-9.2887-6.5869-46.2265
480.4158-0.0629-0.43580.52440.11390.4027-0.01650.27790.10720.02960.080.0825-0.28840.2339-00.5056-0.0444-0.04670.37870.0060.3275-18.6769-9.4076-51.8974
490.68620.060.14850.59870.60960.7884-0.0795-0.32640.3877-0.0426-0.0620.11450.0063-0.3258-00.44330.0127-0.0190.3427-0.02430.3854-24.1426-3.6952-50.2403
500.3739-0.01870.20560.460.12610.09060.1473-0.3887-0.21070.1899-0.10280.4206-0.0369-0.0959-0.00140.5058-0.00270.01280.28560.00340.2282-21.1063-13.6118-42.8404
510.55750.6418-0.34321.1640.02030.667-0.18690.0507-0.12780.30410.04610.18810.136-0.047900.38540.0072-0.01730.3195-0.01370.2883-23.1541-24.5074-45.9277
520.32620.1245-0.27031.40570.21660.28170.07580.17290.1709-0.0101-0.1518-0.0728-0.12540.1129-0.00010.2569-0.0064-0.01850.3450.00250.2661-20.114-24.2397-53.4976
530.56390.0206-0.34580.98230.09590.2479-0.23220.75330.0589-0.11460.012-0.2168-0.56090.10750.00060.3361-0.072-0.02410.40320.02320.3252-12.4383-17.7038-58.1126
541.1607-0.2431-0.311.39980.10181.53750.0178-0.0112-0.0671-0.18530.0385-0.1857-0.17860.18620.00060.2505-0.0534-0.01980.292-0.01810.2389-5.911-21.9714-54.215
550.1725-0.23820.24150.8044-0.00020.48360.5690.07370.0256-0.7963-0.3329-0.47920.84840.5825-0.00070.3324-0.0321-0.00370.4245-0.0280.37510.485-25.9288-55.3663
561.49810.9437-0.94860.7024-0.42730.667-0.08830.06520.36410.46080.0870.4973-0.0606-0.11600.4650.08170.04720.2904-0.00780.4002-56.4379-40.634-25.6269
571.0333-0.8267-0.41482.2151-0.41710.6306-0.08880.0350.03920.22710.1104-0.0957-0.1380.13140.00010.37010.0027-0.01420.2460.00390.3026-47.1469-43.4477-26.085
580.6353-0.5019-0.1233.5054-1.33291.11910.0372-0.0897-0.05030.0831-0.05030.0296-0.07810.22130.00190.2377-0.0130.00660.2466-0.01990.2454-48.8032-58.004-27.4846
590.566-0.6637-0.24571.99910.40880.9556-0.1865-0.2189-0.23360.52960.15891.014-0.0947-0.2723-0.00130.490.03110.22890.39480.05390.7453-64.1609-60.0725-20.7869
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 43 through 57 )
2X-RAY DIFFRACTION2chain 'A' and (resid 58 through 70 )
3X-RAY DIFFRACTION3chain 'A' and (resid 71 through 118 )
4X-RAY DIFFRACTION4chain 'A' and (resid 119 through 137 )
5X-RAY DIFFRACTION5chain 'A' and (resid 138 through 170 )
6X-RAY DIFFRACTION6chain 'A' and (resid 171 through 194 )
7X-RAY DIFFRACTION7chain 'A' and (resid 195 through 212 )
8X-RAY DIFFRACTION8chain 'A' and (resid 213 through 228 )
9X-RAY DIFFRACTION9chain 'A' and (resid 229 through 270 )
10X-RAY DIFFRACTION10chain 'B' and (resid 43 through 82 )
11X-RAY DIFFRACTION11chain 'B' and (resid 83 through 118 )
12X-RAY DIFFRACTION12chain 'B' and (resid 119 through 137 )
13X-RAY DIFFRACTION13chain 'B' and (resid 138 through 170 )
14X-RAY DIFFRACTION14chain 'B' and (resid 171 through 212 )
15X-RAY DIFFRACTION15chain 'B' and (resid 213 through 270 )
16X-RAY DIFFRACTION16chain 'C' and (resid 43 through 57 )
17X-RAY DIFFRACTION17chain 'C' and (resid 58 through 82 )
18X-RAY DIFFRACTION18chain 'C' and (resid 83 through 118 )
19X-RAY DIFFRACTION19chain 'C' and (resid 119 through 149 )
20X-RAY DIFFRACTION20chain 'C' and (resid 150 through 170 )
21X-RAY DIFFRACTION21chain 'C' and (resid 171 through 212 )
22X-RAY DIFFRACTION22chain 'C' and (resid 213 through 228 )
23X-RAY DIFFRACTION23chain 'C' and (resid 229 through 255 )
24X-RAY DIFFRACTION24chain 'C' and (resid 256 through 270 )
25X-RAY DIFFRACTION25chain 'D' and (resid 43 through 57 )
26X-RAY DIFFRACTION26chain 'D' and (resid 58 through 118 )
27X-RAY DIFFRACTION27chain 'D' and (resid 119 through 270 )
28X-RAY DIFFRACTION28chain 'E' and (resid 43 through 57 )
29X-RAY DIFFRACTION29chain 'E' and (resid 58 through 70 )
30X-RAY DIFFRACTION30chain 'E' and (resid 71 through 118 )
31X-RAY DIFFRACTION31chain 'E' and (resid 119 through 212 )
32X-RAY DIFFRACTION32chain 'E' and (resid 213 through 228 )
33X-RAY DIFFRACTION33chain 'E' and (resid 229 through 255 )
34X-RAY DIFFRACTION34chain 'E' and (resid 256 through 270 )
35X-RAY DIFFRACTION35chain 'F' and (resid 43 through 57 )
36X-RAY DIFFRACTION36chain 'F' and (resid 58 through 70 )
37X-RAY DIFFRACTION37chain 'F' and (resid 71 through 94 )
38X-RAY DIFFRACTION38chain 'F' and (resid 95 through 118 )
39X-RAY DIFFRACTION39chain 'F' and (resid 119 through 137 )
40X-RAY DIFFRACTION40chain 'F' and (resid 138 through 170 )
41X-RAY DIFFRACTION41chain 'F' and (resid 171 through 194 )
42X-RAY DIFFRACTION42chain 'F' and (resid 195 through 212 )
43X-RAY DIFFRACTION43chain 'F' and (resid 213 through 228 )
44X-RAY DIFFRACTION44chain 'F' and (resid 229 through 255 )
45X-RAY DIFFRACTION45chain 'F' and (resid 256 through 270 )
46X-RAY DIFFRACTION46chain 'G' and (resid 43 through 57 )
47X-RAY DIFFRACTION47chain 'G' and (resid 58 through 70 )
48X-RAY DIFFRACTION48chain 'G' and (resid 71 through 94 )
49X-RAY DIFFRACTION49chain 'G' and (resid 95 through 118 )
50X-RAY DIFFRACTION50chain 'G' and (resid 119 through 137 )
51X-RAY DIFFRACTION51chain 'G' and (resid 138 through 170 )
52X-RAY DIFFRACTION52chain 'G' and (resid 171 through 194 )
53X-RAY DIFFRACTION53chain 'G' and (resid 195 through 212 )
54X-RAY DIFFRACTION54chain 'G' and (resid 213 through 255 )
55X-RAY DIFFRACTION55chain 'G' and (resid 256 through 270 )
56X-RAY DIFFRACTION56chain 'H' and (resid 43 through 70 )
57X-RAY DIFFRACTION57chain 'H' and (resid 71 through 118 )
58X-RAY DIFFRACTION58chain 'H' and (resid 119 through 212 )
59X-RAY DIFFRACTION59chain 'H' and (resid 213 through 270 )

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