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- PDB-4q33: Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from ... -

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Basic information

Entry
Database: PDB / ID: 4q33
TitleCrystal Structure of Inosine 5'-monophosphate Dehydrogenase from Clostridium perfringens Complexed with IMP and A110
ComponentsInosine-5'-monophosphate dehydrogenase
KeywordsOXIDOREDUCTASE / structural genomics / NIAID / National Institute of Allergy and Infectious Diseases / Center for Structural Genomics of Infectious Diseases / CSGID / TIM barrel / dehydrogenase
Function / homology
Function and homology information


IMP dehydrogenase activity / IMP dehydrogenase / GMP biosynthetic process / nucleotide binding / metal ion binding
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-2YA / ACETIC ACID / FORMIC ACID / INOSINIC ACID / Inosine-5'-monophosphate dehydrogenase / Inosine-5'-monophosphate dehydrogenase
Similarity search - Component
Biological speciesClostridium perfringens (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.885 Å
AuthorsMaltseva, N. / Kim, Y. / Makowska-Grzyska, M. / Mulligan, R. / Gu, M. / Zhang, M. / Mandapati, K. / Gollapalli, D.R. / Gorla, S.K. / Hedstrom, L. ...Maltseva, N. / Kim, Y. / Makowska-Grzyska, M. / Mulligan, R. / Gu, M. / Zhang, M. / Mandapati, K. / Gollapalli, D.R. / Gorla, S.K. / Hedstrom, L. / Anderson, W.F. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)
CitationJournal: TO BE PUBLISHED
Title: Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from Clostridium perfringens Complexed with IMP and A110
Authors: Maltseva, N. / Kim, Y. / Makowska-Grzyska, M. / Mulligan, R. / Gu, M. / Zhang, M. / Mandapati, K. / Gollapalli, D.R. / Gorla, S.K. / Hedstrom, L. / Anderson, W.F. / Joachimiak, A.
History
DepositionApr 10, 2014Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 9, 2014Provider: repository / Type: Initial release
Revision 1.1Jul 26, 2017Group: Refinement description / Source and taxonomy / Category: entity_src_gen / software
Revision 1.2Sep 20, 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 / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_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)313,91335
Polymers307,5308
Non-polymers6,38327
Water2,468137
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)156,68513
Polymers153,7654
Non-polymers2,9209
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area22190 Å2
ΔGint-134 kcal/mol
Surface area46500 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)157,22822
Polymers153,7654
Non-polymers3,46218
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area24070 Å2
ΔGint-153 kcal/mol
Surface area46520 Å2
MethodPISA
Unit cell
Length a, b, c (Å)88.121, 89.247, 99.185
Angle α, β, γ (deg.)70.82, 72.66, 79.30
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 / IMP dehydrogenase / IMPD / IMPDH


Mass: 38441.266 Da / Num. of mol.: 8 / Fragment: SEE REMARK 999
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Clostridium perfringens (bacteria) / Strain: ATCC 13124 / NCTC 8237 / Type A / Gene: CPF_2558, guaB / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21magic
References: UniProt: Q0TN42, UniProt: A0A0H2YRZ7*PLUS, IMP dehydrogenase

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Non-polymers , 7 types, 164 molecules

#2: Chemical
ChemComp-IMP / INOSINIC ACID / Inosinic acid


Mass: 348.206 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C10H13N4O8P
#3: Chemical
ChemComp-2YA / 4-[(1R)-1-[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]ethoxy]-1-oxidanyl-quinoline


Mass: 366.801 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C19H15ClN4O2
#4: Chemical ChemComp-ACY / ACETIC ACID / Acetic acid


Mass: 60.052 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H4O2
#5: Chemical
ChemComp-FMT / FORMIC ACID / Formic acid


Mass: 46.025 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: CH2O2
#6: Chemical ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: SO4
#7: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3H8O3
#8: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 137 / Source method: isolated from a natural source / Formula: H2O

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Details

Sequence detailsTHE CBS DOMAIN (UNP RESIDUES 89-215 HAS BEEN REPLACED WITH A SER-GLY-GLY LINKER.

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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: 2.28 Å3/Da / Density % sol: 45.96 %
Crystal growTemperature: 289 K / Method: vapor diffusion, sitting drop / pH: 7
Details: 0.1 M HEPES, pH 7.0, 5% Tacsimate, pH 7.0, 10% PEG5000 MME, VAPOR DIFFUSION, SITTING DROP, temperature 289K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97921 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Apr 23, 2012 / Details: mirrors
RadiationMonochromator: Rosenbaum-Rock high-resolution double-crystal Si(111)
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97921 Å / Relative weight: 1
ReflectionResolution: 2.885→50 Å / Num. all: 59658 / Num. obs: 59658 / % possible obs: 99.5 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 2 % / Biso Wilson estimate: 52.6 Å2 / Rsym value: 0.132 / Net I/σ(I): 7.6
Reflection shellResolution: 2.885→2.95 Å / Redundancy: 2 % / Mean I/σ(I) obs: 1.5 / Num. unique all: 2981 / Rsym value: 0.749 / % possible all: 98.1

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Processing

Software
NameVersionClassification
SBC-Collectdata collection
HKL-3000data collection
HKL-3000phasing
MOLREPphasing
PHENIX(phenix.refine: dev_1593)refinement
HKL-3000data reduction
HKL-3000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4Q32

4q32


Resolution: 2.885→37.213 Å / SU ML: 0.42 / Isotropic thermal model: MIXED / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / Phase error: 27.78 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.243 3014 5.06 %RANDOM
Rwork0.185 ---
all0.188 59543 --
obs0.188 59543 97.58 %-
Solvent computationShrinkage radii: 0.8 Å / VDW probe radii: 1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 54.7 Å2
Refinement stepCycle: LAST / Resolution: 2.885→37.213 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms20237 0 434 137 20808
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00321102
X-RAY DIFFRACTIONf_angle_d0.83628526
X-RAY DIFFRACTIONf_dihedral_angle_d15.9577746
X-RAY DIFFRACTIONf_chiral_restr0.0253294
X-RAY DIFFRACTIONf_plane_restr0.0033642
LS refinement shell

Refine-ID: X-RAY DIFFRACTION

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection obs% reflection obs (%)
2.885-2.930.35211190.28132159227882
2.93-2.9780.38461570.28522540269798
2.978-3.02940.35031540.26722573272798
3.0294-3.08440.31841310.24862576270798
3.0844-3.14370.33561380.24272588272698
3.1437-3.20790.33051470.23712584273198
3.2079-3.27760.29871290.23332577270698
3.2776-3.35380.30431250.22822583270899
3.3538-3.43760.30541460.21952636278298
3.4376-3.53050.28311240.20072591271598
3.5305-3.63430.29761410.19472578271998
3.6343-3.75150.26681250.18582595272099
3.7515-3.88540.23661360.18772603273999
3.8854-4.04080.24131560.15882600275698
4.0408-4.22450.19781420.14842588273099
4.2245-4.44680.18551210.15012604272598
4.4468-4.72490.18771360.14192613274999
4.7249-5.08890.18131290.14442570269999
5.0889-5.59950.22191350.16182615275098
5.5995-6.40620.23271360.18212591272799
6.4062-8.05760.18331420.16592587272998
8.0576-37.21560.19771450.16662578272398
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)
17.7782-6.07930.28495.1487-1.11770.9521-0.0892-0.13210.27760.52080.176-0.15350.365-0.0778-0.07640.5432-0.0581-0.07470.2977-0.03440.2975-5.4766-10.97713.007
25.59150.17331.01971.80190.24852.66170.1346-0.1092-0.6903-0.06610.03660.3780.7028-0.3612-0.18020.5877-0.1306-0.0290.3116-0.01130.6222-31.5196-23.74414.6589
39.59436.70281.78559.6095-1.44653.26050.0669-0.06730.41920.5456-0.11261.13230.1483-0.07940.06660.5705-0.07920.03650.3149-0.04130.4252-35.7222-12.357513.4597
44.56423.314-3.25896.4134-4.79714.43550.1214-0.2648-0.19590.6414-0.2342-0.1065-0.13490.00830.10760.4685-0.11530.00490.3205-0.02990.4193-23.0923-9.595813.4462
53.988-2.17180.16753.00991.67271.49990.00020.24030.73210.0170.03660.47660.11480.1106-0.05350.5536-0.0513-0.09920.26840.040.6996-15.5657-17.51079.129
64.3807-2.42141.68054.1428-0.99071.17440.29030.4759-0.1991-0.6877-0.36020.4710.26080.0130.03750.65250.0012-0.03850.3608-0.05660.385-20.7744-18.5002-8.0981
73.14391.7519-1.71283.2285-0.36452.67880.09370.12660.2086-0.2290.07910.21770.430.2805-0.21680.4676-0.0056-0.15460.34040.07850.4461-1.7976-18.56163.4106
82.87041.84-0.47035.13940.62932.16220.00650.28590.38170.0577-0.0546-0.28540.0645-0.0440.05220.3437-0.0787-0.15310.39650.03470.33421.1219-8.82147.2949
94.32931.24761.15353.62710.74163.44270.37540.3323-0.7317-0.2761-0.0766-0.26490.70340.4868-0.31470.56940.1404-0.01620.4226-0.060.572922.6632-33.5183-3.2503
106.5074-3.4406-3.62866.50311.99625.17780.0426-0.2409-0.8541-0.0354-0.010.42560.81640.4305-0.06280.60930.0436-0.15440.38610.02240.431416.5925-35.175211.3355
117.1427-0.02853.39464.7399-2.69413.30990.102-0.46420.150.49290.0053-0.4051-0.0803-0.3614-0.03280.54140.03520.03940.3939-0.05080.315810.8105-19.29299.0704
123.04312.35752.06933.17562.58366.682-0.32430.40640.2785-0.82680.08430.0943-0.13210.0750.24180.53970.076-0.08590.38220.02070.498316.3455-19.6637-7.0645
138.11727.36511.72219.19482.99792.1184-0.07470.5327-0.3503-0.04550.2653-0.09190.21350.2358-0.20920.45420.1179-0.04490.33740.04980.323616.0364-20.0444-7.7685
145.6819-1.17791.30084.3457-4.30245.27970.16020.48750.0162-0.2854-0.10610.26760.24790.1768-0.12510.4176-0.0333-0.08720.3138-0.08270.446618.5649-2.7124-2.0816
152.8632-0.87260.34333.0067-1.60841.9476-0.33910.13760.27160.36980.01720.2007-0.29070.12410.31270.5259-0.09330.02590.2589-0.11860.3451-19.443811.36528.6843
163.69640.2642-2.07555.9901-1.53613.6993-0.09570.32030.0629-0.0842-0.01890.3984-0.5813-0.06290.08670.5118-0.0747-0.11250.3225-0.0680.3612-25.135229.0423-9.7873
173.9037-0.75721.77313.8995-1.62753.34030.21350.1450.596-0.0366-0.32150.2269-0.53710.27430.13740.7047-0.0565-0.08670.3218-0.04340.4305-18.065437.1699-4.6697
187.6844-2.30561.73757.9593-3.19422.687-0.2131-0.11060.63930.8358-0.146-0.1252-0.99180.34910.42310.6914-0.0685-0.10850.341-0.07180.3908-13.009936.26455.9591
193.97630.3178-3.16490.4917-1.09723.79780.0122-0.1271-0.07480.09030.02630.0730.00120.0388-0.04060.3654-0.0503-0.07530.2286-0.00220.366-12.706119.24393.2653
201.8307-0.147-0.54390.7151-1.48376.3306-0.08660.45050.0034-0.1136-0.07160.11450.0818-0.0760.16410.38530.0167-0.03410.2524-0.09070.3686-17.883216.2002-14.2917
212.8076-0.94790.433.18480.0032.71150.2040.2215-0.10740.48920.0252-0.32690.51650.0818-0.21860.4381-0.126-0.08940.2490.03870.5479-18.1581.83421.4286
221.85170.2675-1.2462.68311.07941.9251-0.03360.11830.26510.0971-0.1747-0.1265-0.3160.41310.20860.4019-0.0535-0.21420.44390.09680.509815.388821.1013-1.5157
238.143-0.2243-0.67134.6554-0.52854.8029-0.26280.940.8315-0.70690.426-0.0031-0.24780.3458-0.16090.5321-0.1659-0.09060.57970.09580.448532.952120.9253-16.1402
245.57691.0123-2.0646.2665-1.67865.058-0.1150.14370.01850.0154-0.0917-1.1458-0.26960.82430.25320.3265-0.0814-0.05230.60410.09920.555836.663315.5926-0.7385
252.2479-0.14841.89753.88633.74195.8887-0.10420.02850.3230.18180.0495-0.17360.11860.0317-0.00210.404-0.1465-0.02960.47750.01570.460621.408510.54332.5916
262.6829-0.3962-2.4732.60821.63737.5025-0.13360.36250.129-0.3894-0.00310.20570.18080.21450.170.4517-0.0698-0.07190.46160.12430.471217.733713.7574-13.6213
272.262-1.3743-0.58120.6238-0.18261.8448-0.09250.2184-0.1101-0.17660.03010.0839-0.26340.04560.03270.5105-0.134-0.07310.4039-0.01680.45297.499517.6018-8.4698
288.2332-5.97881.34228.1276-2.92032.4310.10170.14740.2196-0.6389-0.2405-0.48260.5194-0.02280.15690.3651-0.0512-0.0440.25430.01030.3569-10.15599.130437.3624
292.90671.71172.56796.4548-1.05963.7347-0.08330.2055-0.1808-0.06530.20261.02410.0532-0.2526-0.09020.25940.01180.08810.4709-0.08690.557-27.86364.231649.6967
301.42262.68240.80347.081-1.00033.85710.515-0.4240.31160.8264-0.40520.1881-0.3667-0.1211-0.02730.3101-0.08190.14610.6014-0.03540.7334-27.9833-2.128360.2167
316.87441.3826-2.86651.04650.10736.4570.029-0.29780.09680.4316-0.15770.44821.0977-1.14040.06520.6329-0.31290.01810.6773-0.04430.682-31.8596-10.381660.313
322.3753-1.038-0.92112.2780.68393.8790.211-0.8553-0.04490.2972-0.02930.07180.27950.2386-0.23280.4162-0.15420.00330.55870.03180.6232-27.8332-14.81152.4877
335.68141.3784-1.68513.9146-1.01183.3949-0.24790.0673-0.8949-0.2165-0.04930.45840.6011-0.40.29750.4873-0.125-0.04130.3505-0.03090.5965-24.9449-15.248142.1872
344.8451-2.733.4562.5644-0.98147.1897-0.24920.4167-0.9935-0.69820.456-0.33850.2470.2065-0.23250.4717-0.14340.05660.39350.10060.604-16.2325-6.512147.6814
353.6927-2.86321.80292.1428-1.44023.2082-0.10230.32830.17110.1729-0.12280.07660.17730.05350.21730.3573-0.0825-0.01870.2809-0.02990.3726-15.45340.61244.178
367.8856-4.6801-3.54583.22422.14357.4392-0.4984-0.67110.07970.57020.09740.15740.13240.18950.4140.4533-0.0631-0.10090.4190.0070.4783-13.1588-0.584966.7504
372.9331-1.1928-1.1045.9611-1.78755.92840.2081-0.40620.0127-0.2033-0.19240.6807-0.19820.1049-0.07560.229-0.0077-0.04540.4102-0.07070.5402-22.457915.727650.7375
382.90551.06651.36065.21963.359.76850.1607-0.1724-0.094-0.0227-0.0952-0.21420.05340.1899-0.08850.2901-0.011-0.01850.14070.02960.4115-10.134116.545146.8059
390.8889-1.417-0.86543.3303-0.56483.04110.11280.0620.0493-0.1316-0.1047-0.228-0.09850.1058-0.02630.2032-0.0226-0.09020.3792-0.00540.44414.994832.472633.6633
402.1448-2.10610.05424.5704-0.22943.7638-0.0204-0.04370.56570.005-0.12340.1395-0.452-0.41780.12410.27420.0196-0.01670.3534-0.03650.4909-12.968545.022745.9324
419.26931.2881-0.39232.07140.71344.0216-0.11970.7281-0.1338-0.51760.25830.75760.0701-0.5583-0.12950.3509-0.0196-0.09160.44690.00160.4564-18.111136.550231.6199
421.39720.8511-0.25030.4503-0.15721.1750.07020.08310.08080.0729-0.042-0.14860.0834-0.1071-0.02340.35770.0367-0.05050.3042-0.0080.5635-3.623528.849537.9996
432.5822-0.1235-1.50671.9661-0.04242.2980.1723-0.12570.31230.4521-0.02650.0584-0.2340.0999-0.13920.4337-0.001-0.08540.23550.0180.4203-0.632934.451854.823
441.85761.8879-0.7014.13470.62552.88490.03080.12710.12640.2046-0.00420.14020.1834-0.4856-0.03290.15860.0493-0.00380.3417-0.03380.423913.307625.287940.9743
455.2506-0.97551.74541.93780.12152.57780.0159-0.4192-0.67170.240.1498-0.04910.47870.0851-0.17420.5086-0.0007-0.02610.32790.04080.426915.6093-22.486350.3179
464.40471.672.61615.0776-3.64486.44290.4649-0.0362-0.83050.0917-0.4673-0.02050.57140.57410.01420.52720.1679-0.06480.43760.01670.50729.8758-26.009946.4839
471.5659-0.1481-0.25071.85781.16481.5958-0.08-0.0117-0.3523-0.13830.06180.16080.31720.12030.01420.45390.0117-0.03570.2990.04920.42819.2272-16.871740.2552
485.97250.54313.30740.5618-0.57843.17920.0246-0.43880.06680.3182-0.0233-0.1012-0.0438-0.2497-0.01550.48980.0380.03650.2324-0.06570.354811.0364-12.32155.4194
498.24250.5133-2.20362.02642.35594.6860.2004-0.48640.69890.4367-0.3626-1.00870.2024-0.12710.10140.45970.0157-0.01950.43620.07260.5817-2.1957-3.377561.6887
509.6215-8.37193.82069.9144-0.9433.69460.41550.74691.0011-0.5079-0.7856-0.83240.1983-0.16190.38590.3161-0.03260.0750.27060.07810.391219.99254.786634.005
512.87212.3650.52316.06561.39223.85670.0166-0.1930.0325-0.06230.1219-0.8081-0.12720.5652-0.12220.24990.009-0.03650.4092-0.04580.479942.303221.454842.6063
524.9594-1.73445.05054.25170.56726.48420.2595-0.00521.21330.3034-0.3456-0.6264-0.35950.16670.15230.3755-0.07640.04960.3877-0.06330.578339.468431.492935.2963
535.68570.217-0.2341.8086-0.07991.0037-0.22120.59920.6465-0.15410.2096-0.05420.0285-0.0622-0.0130.2511-0.0258-0.0150.39510.00280.410828.723323.729730.3095
540.51310.20111.11362.4676-1.49474.3065-0.1691-0.17030.2066-0.0851-0.37290.269-0.04720.56190.44460.25510.0907-0.07470.45570.0070.630129.593712.067637.6422
553.695-1.70852.21836.496-1.84785.4181-0.3802-0.18660.15491.09960.0625-0.9858-0.1994-0.20220.31930.46810.0372-0.08270.3995-0.13830.476630.050223.447257.1422
562.8884-1.93371.79426.11361.95733.7652-0.207-0.25520.44170.73360.365-0.93760.38250.2846-0.26010.1846-0.04650.02830.49030.06470.427631.455512.296249.6038
572.5259-0.5448-0.95354.1379-0.68022.59950.0573-0.312-0.03620.1442-0.1827-0.0184-0.41920.08250.09180.417-0.0879-0.08560.3187-0.03120.456622.84971.022844.7454
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 24 )
2X-RAY DIFFRACTION2chain 'A' and (resid 25 through 237 )
3X-RAY DIFFRACTION3chain 'A' and (resid 238 through 265 )
4X-RAY DIFFRACTION4chain 'A' and (resid 266 through 328 )
5X-RAY DIFFRACTION5chain 'A' and (resid 329 through 358 )
6X-RAY DIFFRACTION6chain 'A' and (resid 359 through 438 )
7X-RAY DIFFRACTION7chain 'A' and (resid 439 through 481 )
8X-RAY DIFFRACTION8chain 'B' and (resid 2 through 36 )
9X-RAY DIFFRACTION9chain 'B' and (resid 37 through 227 )
10X-RAY DIFFRACTION10chain 'B' and (resid 228 through 288 )
11X-RAY DIFFRACTION11chain 'B' and (resid 289 through 329 )
12X-RAY DIFFRACTION12chain 'B' and (resid 330 through 384 )
13X-RAY DIFFRACTION13chain 'B' and (resid 385 through 440 )
14X-RAY DIFFRACTION14chain 'B' and (resid 441 through 481 )
15X-RAY DIFFRACTION15chain 'C' and (resid 3 through 36 )
16X-RAY DIFFRACTION16chain 'C' and (resid 37 through 89 )
17X-RAY DIFFRACTION17chain 'C' and (resid 90 through 252 )
18X-RAY DIFFRACTION18chain 'C' and (resid 253 through 288 )
19X-RAY DIFFRACTION19chain 'C' and (resid 289 through 358 )
20X-RAY DIFFRACTION20chain 'C' and (resid 359 through 440 )
21X-RAY DIFFRACTION21chain 'C' and (resid 441 through 482 )
22X-RAY DIFFRACTION22chain 'D' and (resid 2 through 54 )
23X-RAY DIFFRACTION23chain 'D' and (resid 55 through 227 )
24X-RAY DIFFRACTION24chain 'D' and (resid 228 through 287 )
25X-RAY DIFFRACTION25chain 'D' and (resid 288 through 329 )
26X-RAY DIFFRACTION26chain 'D' and (resid 330 through 392 )
27X-RAY DIFFRACTION27chain 'D' and (resid 393 through 481 )
28X-RAY DIFFRACTION28chain 'E' and (resid 2 through 24 )
29X-RAY DIFFRACTION29chain 'E' and (resid 25 through 54 )
30X-RAY DIFFRACTION30chain 'E' and (resid 55 through 75 )
31X-RAY DIFFRACTION31chain 'E' and (resid 76 through 227 )
32X-RAY DIFFRACTION32chain 'E' and (resid 228 through 252 )
33X-RAY DIFFRACTION33chain 'E' and (resid 253 through 287 )
34X-RAY DIFFRACTION34chain 'E' and (resid 288 through 304 )
35X-RAY DIFFRACTION35chain 'E' and (resid 305 through 362 )
36X-RAY DIFFRACTION36chain 'E' and (resid 363 through 422 )
37X-RAY DIFFRACTION37chain 'E' and (resid 423 through 441 )
38X-RAY DIFFRACTION38chain 'E' and (resid 442 through 482 )
39X-RAY DIFFRACTION39chain 'F' and (resid 2 through 46 )
40X-RAY DIFFRACTION40chain 'F' and (resid 47 through 252 )
41X-RAY DIFFRACTION41chain 'F' and (resid 253 through 288 )
42X-RAY DIFFRACTION42chain 'F' and (resid 289 through 362 )
43X-RAY DIFFRACTION43chain 'F' and (resid 363 through 440 )
44X-RAY DIFFRACTION44chain 'F' and (resid 441 through 481 )
45X-RAY DIFFRACTION45chain 'G' and (resid 2 through 227 )
46X-RAY DIFFRACTION46chain 'G' and (resid 228 through 252 )
47X-RAY DIFFRACTION47chain 'G' and (resid 253 through 358 )
48X-RAY DIFFRACTION48chain 'G' and (resid 359 through 466 )
49X-RAY DIFFRACTION49chain 'G' and (resid 467 through 482 )
50X-RAY DIFFRACTION50chain 'H' and (resid 2 through 24 )
51X-RAY DIFFRACTION51chain 'H' and (resid 25 through 227 )
52X-RAY DIFFRACTION52chain 'H' and (resid 228 through 252 )
53X-RAY DIFFRACTION53chain 'H' and (resid 253 through 328 )
54X-RAY DIFFRACTION54chain 'H' and (resid 329 through 358 )
55X-RAY DIFFRACTION55chain 'H' and (resid 359 through 407 )
56X-RAY DIFFRACTION56chain 'H' and (resid 408 through 441 )
57X-RAY DIFFRACTION57chain 'H' and (resid 442 through 482 )

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