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- PDB-5urs: Crystal Structure of the Catalytic Domain of the Inosine Monophos... -

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Basic information

Entry
Database: PDB / ID: 5urs
TitleCrystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Bacillus anthracis in the complex with IMP and the inhibitor P178
ComponentsInosine-5'-monophosphate dehydrogenase
KeywordsOXIDOREDUCTASE / IMPDH / TIM barrel / delta CBS / Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID
Function / homology
Function and homology information


IMP dehydrogenase activity / IMP dehydrogenase / GMP biosynthetic process / GTP biosynthetic process / nucleotide binding / metal ion binding / cytoplasm
Similarity search - Function
IMP dehydrogenase / GMP reductase domain / Inosine-5'-monophosphate dehydrogenase / IMP dehydrogenase / GMP reductase, conserved site / IMP dehydrogenase / GMP reductase signature. / IMP dehydrogenase/GMP reductase / IMP dehydrogenase / GMP reductase domain / CBS domain superfamily / Domain in cystathionine beta-synthase and other proteins. / CBS domain / CBS domain ...IMP dehydrogenase / GMP reductase domain / Inosine-5'-monophosphate dehydrogenase / IMP dehydrogenase / GMP reductase, conserved site / IMP dehydrogenase / GMP reductase signature. / IMP dehydrogenase/GMP reductase / IMP dehydrogenase / GMP reductase domain / CBS domain superfamily / Domain in cystathionine beta-synthase and other proteins. / CBS domain / CBS domain / CBS domain profile. / Aldolase class I / Aldolase-type TIM barrel / TIM Barrel / Alpha-Beta Barrel / Alpha Beta
Similarity search - Domain/homology
Chem-8LA / INOSINIC ACID / : / DI(HYDROXYETHYL)ETHER / PHOSPHATE ION / Inosine-5'-monophosphate dehydrogenase / Inosine-5'-monophosphate dehydrogenase
Similarity search - Component
Biological speciesBacillus anthracis (anthrax bacterium)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.388 Å
AuthorsKim, Y. / Maltseva, N. / Makowska-Grzyska, M. / Gu, M. / Gollapalli, D. / Hedstrom, L. / Anderson, W.F. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS) United States
CitationJournal: To Be Published
Title: Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Bacillus anthracis in the complex with IMP and the inhibitor P178
Authors: Kim, Y. / Maltseva, N. / Makowska-Grzyska, M. / Gu, M. / Gollapalli, D. / Hedstrom, L. / Anderson, W.F. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)
History
DepositionFeb 12, 2017Deposition site: RCSB / Processing site: RCSB
Revision 1.0Mar 8, 2017Provider: repository / Type: Initial release
Revision 1.1Apr 5, 2017Group: Structure summary
Revision 1.2Sep 20, 2017Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3Jan 1, 2020Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4Oct 4, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _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 / _struct_conn.ptnr2_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Inosine-5'-monophosphate dehydrogenase
B: Inosine-5'-monophosphate dehydrogenase
C: Inosine-5'-monophosphate dehydrogenase
D: Inosine-5'-monophosphate dehydrogenase
E: Inosine-5'-monophosphate dehydrogenase
F: Inosine-5'-monophosphate dehydrogenase
G: Inosine-5'-monophosphate dehydrogenase
H: Inosine-5'-monophosphate dehydrogenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)333,13638
Polymers325,6778
Non-polymers7,45930
Water5,891327
1
A: Inosine-5'-monophosphate dehydrogenase
B: Inosine-5'-monophosphate dehydrogenase
C: Inosine-5'-monophosphate dehydrogenase
D: Inosine-5'-monophosphate dehydrogenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)166,63920
Polymers162,8384
Non-polymers3,80116
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area25660 Å2
ΔGint-140 kcal/mol
Surface area47010 Å2
MethodPISA
2
E: Inosine-5'-monophosphate dehydrogenase
F: Inosine-5'-monophosphate dehydrogenase
G: Inosine-5'-monophosphate dehydrogenase
H: Inosine-5'-monophosphate dehydrogenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)166,49618
Polymers162,8384
Non-polymers3,65814
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area25010 Å2
ΔGint-127 kcal/mol
Surface area47340 Å2
MethodPISA
Unit cell
Length a, b, c (Å)85.345, 89.581, 104.158
Angle α, β, γ (deg.)98.71, 89.82, 96.69
Int Tables number1
Space group name H-MP1

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Components

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein
Inosine-5'-monophosphate dehydrogenase / IMPDH


Mass: 40709.574 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Bacillus anthracis (anthrax bacterium) / Gene: guaB, GBAA_0008, A8C77_00065, ABW01_29210 / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) magic
References: UniProt: Q81W29, UniProt: A0A6L8P2U9*PLUS, IMP dehydrogenase

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Non-polymers , 8 types, 357 molecules

#2: Chemical
ChemComp-IMP / INOSINIC ACID


Mass: 348.206 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C10H13N4O8P
#3: Chemical
ChemComp-8LA / N-[4-chloro-3-(alpha-D-ribofuranosyloxy)phenyl]-N'-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea


Mass: 476.950 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C24H29ClN2O6
#4: Chemical
ChemComp-K / POTASSIUM ION


Mass: 39.098 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: K
#5: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H6O2
#6: Chemical ChemComp-PO4 / PHOSPHATE ION


Mass: 94.971 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: PO4
#7: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C3H8O3
#8: Chemical ChemComp-PEG / DI(HYDROXYETHYL)ETHER


Mass: 106.120 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C4H10O3
#9: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 327 / 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: 2.4 Å3/Da / Density % sol: 48.75 %
Crystal growTemperature: 289 K / Method: vapor diffusion, sitting drop / pH: 6.2
Details: 10 % (w/v) PEG8000, 0.1 M sodium/potassium phosphate pH 6.2, 0.2 M sodium chloride

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97919 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Nov 14, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97919 Å / Relative weight: 1
ReflectionResolution: 2.39→50 Å / Num. obs: 117410 / % possible obs: 97.8 % / Redundancy: 2 % / Rsym value: 0.05 / Net I/σ(I): 10.5
Reflection shellResolution: 2.39→2.43 Å / Redundancy: 1.6 % / Mean I/σ(I) obs: 1.5 / Num. unique obs: 4523 / CC1/2: 0.62 / Rsym value: 0.55 / % possible all: 74.8

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Processing

Software
NameVersionClassification
PHENIX(1.11.1_2575: ???)refinement
HKL-3000data reduction
HKL-3000data scaling
HKL-3000phasing
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4MJM

4mjm


Resolution: 2.388→42.858 Å / SU ML: 0.4 / Cross valid method: THROUGHOUT / σ(F): 1.96 / Phase error: 31.94 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.2788 5759 5.01 %random
Rwork0.2236 ---
obs0.2264 114975 95.6 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.388→42.858 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms20525 0 488 327 21340
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00821340
X-RAY DIFFRACTIONf_angle_d1.14828907
X-RAY DIFFRACTIONf_dihedral_angle_d21.1747804
X-RAY DIFFRACTIONf_chiral_restr0.0643368
X-RAY DIFFRACTIONf_plane_restr0.0073687
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.3878-2.41490.42611200.31192328X-RAY DIFFRACTION60
2.4149-2.44330.32091480.28793017X-RAY DIFFRACTION79
2.4433-2.47310.34791770.28273259X-RAY DIFFRACTION86
2.4731-2.50440.36932000.28823463X-RAY DIFFRACTION91
2.5044-2.53740.35331840.26743589X-RAY DIFFRACTION94
2.5374-2.57210.32492030.26213624X-RAY DIFFRACTION96
2.5721-2.60890.33422110.26033701X-RAY DIFFRACTION98
2.6089-2.64780.33791610.26413774X-RAY DIFFRACTION98
2.6478-2.68920.31552030.27143721X-RAY DIFFRACTION98
2.6892-2.73330.37061970.28563757X-RAY DIFFRACTION98
2.7333-2.78040.34891780.27573741X-RAY DIFFRACTION98
2.7804-2.83090.36641690.27173759X-RAY DIFFRACTION98
2.8309-2.88540.33252020.26473773X-RAY DIFFRACTION98
2.8854-2.94430.34422060.24833725X-RAY DIFFRACTION98
2.9443-3.00830.31752190.25573689X-RAY DIFFRACTION98
3.0083-3.07820.32071950.25073764X-RAY DIFFRACTION99
3.0782-3.15520.3281820.25193770X-RAY DIFFRACTION99
3.1552-3.24050.29121990.24123718X-RAY DIFFRACTION99
3.2405-3.33580.30341970.23683793X-RAY DIFFRACTION99
3.3358-3.44340.28651860.2273780X-RAY DIFFRACTION99
3.4434-3.56640.26982110.22033718X-RAY DIFFRACTION99
3.5664-3.70910.28431880.21483789X-RAY DIFFRACTION99
3.7091-3.87780.25992200.20873768X-RAY DIFFRACTION99
3.8778-4.08210.2412050.19673763X-RAY DIFFRACTION99
4.0821-4.33770.22461790.1843768X-RAY DIFFRACTION99
4.3377-4.67220.23181830.19053769X-RAY DIFFRACTION99
4.6722-5.14170.21232220.17963716X-RAY DIFFRACTION99
5.1417-5.88410.25432270.19763779X-RAY DIFFRACTION99
5.8841-7.40710.2312160.19623736X-RAY DIFFRACTION99
7.4071-42.8650.23111710.19493665X-RAY DIFFRACTION96
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)
10.30850.01410.37431.8566-0.44441.82710.0551-0.0196-0.14760.0727-0.0218-0.23520.22860.0909-0.06430.24950.00010.01460.1865-0.02240.313510.9727-28.88681.3456
20.84160.3448-0.03571.3735-0.04560.80960.0003-0.0522-0.1153-0.02610.0318-0.1080.05580.1227-0.05280.26410.0180.01110.2227-0.0320.29613.1674-25.14173.9749
33.0282-0.861-0.93761.74530.03533.5162-0.09510.16950.0396-0.1351-0.01390.03330.0672-0.15860.13170.2166-0.0793-0.0950.1421-0.02420.2693-5.7277-17.701-4.0479
40.44710.1971-0.53880.88420.3650.7527-0.08390.07560.0566-0.19840.08060.16340.0563-0.2195-0.01750.3243-0.0683-0.09010.33880.01630.2899-23.0718-7.0435-12.0677
53.10130.3301-0.043.65360.03033.5346-0.0528-0.025-0.1738-0.1893-0.01050.57380.5059-0.920.00890.3573-0.1738-0.03890.54460.01640.5191-38.8264-21.0886-9.5005
65.36730.9012-0.3330.1525-0.13950.79360.12830.42130.01670.18340.01990.13070.2286-0.1591-0.09940.4763-0.1512-0.07840.3625-0.04440.395-29.7956-25.3625-14.9018
71.92350.48761.45341.05950.67422.30220.23150.1749-0.4236-0.2314-0.1798-0.07460.5209-0.0497-0.11290.3425-0.0554-0.08190.3024-0.02970.2865-22.7666-22.5381-22.4162
81.22110.21510.47370.96180.36620.4092-0.1292-0.1414-0.06390.09820.0020.11450.0892-0.08070.13460.3419-0.0215-0.03370.27220.01350.2074-20.4566-9.7626-6.7954
90.3433-0.3802-0.36052.0699-0.88421.21320.0270.0556-0.114-0.4356-0.07820.2250.04390.03990.01210.29360.0329-0.06070.2881-0.01420.2926-24.6-9.6516-0.0236
101.7446-0.41650.24192.58411.25711.4823-0.0575-0.0394-0.03290.23730.00760.05220.1284-0.07370.02160.3113-0.0542-0.01860.25370.10420.2977-16.23236.6444-6.1044
112.1487-2.87060.78025.0067-2.15931.3584-0.21260.1488-0.0951-0.01170.2544-0.0068-0.0271-0.0714-0.01960.2374-0.075-0.00660.3857-0.05570.35115.15834.6774-6.7139
122.4436-1.2825-0.28082.54040.66121.4836-0.0091-0.2320.41160.49230.1482-0.6908-0.18460.2155-0.13850.3776-0.0617-0.09250.3649-0.03330.416932.144614.086118.4678
133.4367-0.55012.21061.94840.05432.2946-0.26870.2940.4879-0.35320.0162-0.4955-0.15680.04080.2410.3273-0.11670.00420.34570.02690.424629.946623.09844.7381
141.3694-0.3701-0.21682.9231.3030.46310.11570.21-0.21610.095-0.0841-0.1799-0.14670.1304-0.0170.2538-0.05-0.0040.30630.01580.301121.39379.66453.4257
156.8588-0.72040.88882.9241-1.39492.346-0.4666-0.7794-0.32390.68180.4490.1797-0.2331-0.67890.08560.4150.03830.10110.380.01210.306814.70036.664826.8118
160.8669-0.3873-0.29451.38940.29422.4684-0.0273-0.2066-0.06760.3020.04560.0709-0.24460.1738-0.05310.3087-0.104-0.0730.2610.0150.328217.90766.832717.825
171.43590.7325-0.34332.1692-0.71332.4502-0.18170.0327-0.0467-0.17050.0438-0.2450.1960.18510.10010.27110.02670.00850.1967-0.06270.390416.886-7.25375.5077
183.19932.0671.47963.18151.00352.6066-0.08420.6997-0.1174-0.77720.59090.1597-0.36590.4428-0.19210.4868-0.0142-0.05050.29980.02490.3415-9.73283.7409-22.1857
191.7662-0.37060.07731.5043-0.06171.13190.0459-0.04630.1436-0.0936-0.06380.0591-0.36710.0591-0.05370.3833-0.03190.00350.22780.00360.3057-5.792431.04941.851
206.1805-1.1873-0.20751.7685-2.02712.84690.3443-0.61760.09740.7630.2790.2104-0.1973-0.2723-0.33310.55980.17580.04880.3327-0.02360.4242-22.55838.4192.857
211.54840.6327-0.85376.09612.83932.5824-0.39720.25070.3845-0.09960.36320.8827-0.3967-0.25920.13330.4980.1531-0.05530.43540.06210.3911-24.071732.8029-6.9693
221.4274-0.39510.44181.806-0.69940.91890.03470.14650.1158-0.132-0.12880.0175-0.2461-0.07110.09670.37370.0138-0.02880.2190.02350.254-11.928423.9309-10.3588
232.48150.1537-0.18320.03650.05911.8912-0.0292-0.0486-0.11720.1299-0.02110.0805-0.0892-0.18380.04970.34820.03260.01550.2304-0.03640.3429-16.111220.45810.6442
242.2427-0.6588-0.65442.4820.21922.7103-0.08390.0080.0112-0.0912-0.03040.2763-0.18960.17230.15070.2855-0.0348-0.00980.2040.01080.33395.41220.46574.7473
252.1435-0.2882-0.4741.3929-0.76121.60880.16930.318-0.4585-0.3902-0.3464-0.2532-0.0748-0.12770.20830.34510.0351-0.00240.55740.060.4706-47.9746-3.9671-70.4136
261.17740.06260.17751.6954-0.57291.5412-0.0247-0.1616-0.24740.1469-0.01770.32540.2005-0.25550.05440.2784-0.08260.0690.54990.00850.4211-69.728-6.0045-39.3071
274.9836-0.7923-3.21890.50070.83123.203-0.0870.5662-0.6153-0.3299-0.29020.30830.3411-0.5070.33610.4778-0.06420.05390.5136-0.09290.377-69.074-16.9136-51.9683
280.9269-0.024-0.30191.54060.51291.28120.09230.3083-0.077-0.1168-0.10080.22790.1786-0.4097-0.0020.2279-0.0334-0.01920.5325-0.0180.3045-62.3036-3.8799-52.5685
292.1801-1.463-0.67883.97520.35251.0338-0.0448-0.2761-0.06440.56080.02420.09680.2555-0.13990.02780.3635-0.0657-0.01270.4610.06340.3222-56.7655-2.9799-33.8717
301.40480.9972-1.50151.9665-0.54981.8634-0.23280.0878-0.01910.11150.04040.2968-0.3386-0.28920.11020.25070.12350.02890.4074-0.02370.3178-55.612814.3992-43.7943
310.50430.67520.53051.48470.15750.8864-0.01960.05570.19320.25180.02430.075-0.0859-0.1819-0.01070.32710.0617-0.03960.360.07190.386-45.926732.2629-49.9318
324.87910.33370.04841.267-1.14321.8862-0.2323-0.5050.40740.4194-0.02170.0426-0.6946-0.45560.21010.51920.11350.110.4234-0.10130.4421-52.679442.5254-29.4339
330.9384-0.3534-0.271.1399-0.38321.5323-0.05060.01550.597-0.13010.04310.0819-0.7752-0.63290.14110.4140.22720.11740.592-0.01560.5534-63.240339.2316-35.4992
340.8331.42860.95913.14611.16311.9528-0.22410.07940.2596-0.1207-0.03131.19980.0122-0.43760.10120.37160.1757-0.03620.49170.01710.5272-64.891437.7994-45.9902
350.25740.3247-0.4621.7777-0.24950.79580.0314-0.02040.1025-0.17820.07070.2613-0.109-0.3681-0.02930.32580.0908-0.00690.35940.01420.3194-50.562229.0256-48.1511
361.55660.03211.25290.87090.97812.91740.1348-0.1812-0.0890.20850.07560.09610.2815-0.1385-0.25380.32370.12340.00850.3976-0.02180.2904-41.510728.9081-29.9239
371.47060.70191.04821.6431-0.12451.42810.02230.02740.2184-0.02820.0780.1173-0.1517-0.1194-0.12750.22530.07420.01080.24910.02460.308-41.240929.5235-42.8262
387.1463-2.58690.19747.94380.40654.5169-0.8283-0.241-0.20061.18570.00230.13050.19490.8930.79610.32390.00190.03790.39190.01260.3238-25.632621.3405-39.4982
391.70760.370.21521.2883-0.59421.0003-0.06670.0585-0.2833-0.37460.07230.05210.1166-0.21360.00930.43610.01620.00050.3946-0.10290.2751-32.914-15.2234-61.42
405.1585-0.34021.12126.8814-0.67475.48960.3388-0.1367-0.81490.94590.0696-0.82780.35920.7968-0.23520.30520.08980.10930.4242-0.09250.6059-15.9975-28.3898-60.7097
411.9685-0.36941.66714.7033-2.76042.94530.52770.9313-0.4525-0.6722-0.5147-0.40740.46990.3878-0.10580.37170.07570.12650.6267-0.12920.4503-15.9385-21.0056-67.8674
420.9042-0.4693-0.12161.00970.25090.5541-0.01650.0759-0.1356-0.0137-0.0428-0.09640.19570.07640.02680.32250.0067-0.01470.3147-0.03250.2446-27.2563-13.1353-59.4532
433.21450.06220.40125.73370.2771.8869-0.27440.0642-0.05180.04830.1652-0.15720.12140.26960.1070.18430.03290.03990.42820.02560.3163-45.4452-8.6277-53.0016
440.9581-0.0906-0.33931.05470.43150.4030.12660.04350.1452-0.0676-0.0331-0.18410.06430.1553-0.07660.34860.00160.03790.42710.09760.2534-15.404718.5656-60.71
452.3027-0.11580.06962.90750.88642.95530.05570.35710.4594-0.2066-0.0178-0.5208-0.31570.6603-0.21170.2593-0.10330.00440.48020.05890.5202-0.38432.1215-54.181
461.55010.109-0.41980.71590.05220.8983-0.02080.11430.1477-0.0265-0.024-0.18140.06280.09190.03920.2890.01620.02960.35270.07770.2791-16.159126.3818-58.1044
474.6893-1.29871.26092.7608-1.6882.8181-0.3596-0.26550.27390.5548-0.0321-0.3305-0.2029-0.05760.32970.35980.0476-0.02050.3604-0.00930.2141-17.045725.5027-41.2986
483.1678-0.3516-0.42091.9768-0.40320.10210.05010.05730.19070.0069-0.10630.06230.1234-0.02690.0940.25930.0260.0060.3233-0.02480.1981-19.17254.4979-59.1421
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid -3 through 230 )
2X-RAY DIFFRACTION2chain 'A' and (resid 231 through 446 )
3X-RAY DIFFRACTION3chain 'A' and (resid 447 through 486 )
4X-RAY DIFFRACTION4chain 'B' and (resid -2 through 77 )
5X-RAY DIFFRACTION5chain 'B' and (resid 78 through 230 )
6X-RAY DIFFRACTION6chain 'B' and (resid 231 through 257 )
7X-RAY DIFFRACTION7chain 'B' and (resid 258 through 293 )
8X-RAY DIFFRACTION8chain 'B' and (resid 294 through 389 )
9X-RAY DIFFRACTION9chain 'B' and (resid 390 through 445 )
10X-RAY DIFFRACTION10chain 'B' and (resid 446 through 486 )
11X-RAY DIFFRACTION11chain 'C' and (resid -2 through 26 )
12X-RAY DIFFRACTION12chain 'C' and (resid 27 through 242 )
13X-RAY DIFFRACTION13chain 'C' and (resid 243 through 293 )
14X-RAY DIFFRACTION14chain 'C' and (resid 294 through 363 )
15X-RAY DIFFRACTION15chain 'C' and (resid 364 through 389 )
16X-RAY DIFFRACTION16chain 'C' and (resid 390 through 445 )
17X-RAY DIFFRACTION17chain 'C' and (resid 446 through 486 )
18X-RAY DIFFRACTION18chain 'D' and (resid -4 through 12 )
19X-RAY DIFFRACTION19chain 'D' and (resid 13 through 77 )
20X-RAY DIFFRACTION20chain 'D' and (resid 78 through 230 )
21X-RAY DIFFRACTION21chain 'D' and (resid 231 through 257 )
22X-RAY DIFFRACTION22chain 'D' and (resid 258 through 355 )
23X-RAY DIFFRACTION23chain 'D' and (resid 356 through 427 )
24X-RAY DIFFRACTION24chain 'D' and (resid 428 through 486 )
25X-RAY DIFFRACTION25chain 'E' and (resid -4 through 12 )
26X-RAY DIFFRACTION26chain 'E' and (resid 13 through 242 )
27X-RAY DIFFRACTION27chain 'E' and (resid 243 through 270 )
28X-RAY DIFFRACTION28chain 'E' and (resid 271 through 355 )
29X-RAY DIFFRACTION29chain 'E' and (resid 356 through 445 )
30X-RAY DIFFRACTION30chain 'E' and (resid 446 through 486 )
31X-RAY DIFFRACTION31chain 'F' and (resid -2 through 56 )
32X-RAY DIFFRACTION32chain 'F' and (resid 57 through 230 )
33X-RAY DIFFRACTION33chain 'F' and (resid 231 through 257 )
34X-RAY DIFFRACTION34chain 'F' and (resid 258 through 293 )
35X-RAY DIFFRACTION35chain 'F' and (resid 294 through 355 )
36X-RAY DIFFRACTION36chain 'F' and (resid 356 through 389 )
37X-RAY DIFFRACTION37chain 'F' and (resid 390 through 471 )
38X-RAY DIFFRACTION38chain 'F' and (resid 472 through 487 )
39X-RAY DIFFRACTION39chain 'G' and (resid -2 through 77 )
40X-RAY DIFFRACTION40chain 'G' and (resid 78 through 232 )
41X-RAY DIFFRACTION41chain 'G' and (resid 233 through 257 )
42X-RAY DIFFRACTION42chain 'G' and (resid 258 through 445 )
43X-RAY DIFFRACTION43chain 'G' and (resid 446 through 486 )
44X-RAY DIFFRACTION44chain 'H' and (resid -1 through 77 )
45X-RAY DIFFRACTION45chain 'H' and (resid 78 through 232 )
46X-RAY DIFFRACTION46chain 'H' and (resid 233 through 389 )
47X-RAY DIFFRACTION47chain 'H' and (resid 390 through 427 )
48X-RAY DIFFRACTION48chain 'H' and (resid 428 through 486 )

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