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- PDB-3fm5: X-ray crystal structure of transcriptional regulator (MarR family... -

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Basic information

Entry
Database: PDB / ID: 3fm5
TitleX-ray crystal structure of transcriptional regulator (MarR family) from Rhodococcus sp. RHA1
ComponentsTranscriptional regulator
KeywordsTRANSCRIPTION REGULATOR / Transcriptional regulator / MCSG / PF04017 / PSI / MarR / Structural Genomics / Protein Structure Initiative / Midwest Center for Structural Genomics
Function / homology
Function and homology information


response to stress / DNA-binding transcription factor activity / DNA-templated transcription / DNA binding / metal ion binding
Similarity search - Function
Transcriptional regulator MarR-type, conserved site / MarR-type HTH domain signature. / MarR family / : / MarR family / MarR-type HTH domain profile. / helix_turn_helix multiple antibiotic resistance protein / MarR-type HTH domain / Winged helix-like DNA-binding domain superfamily/Winged helix DNA-binding domain / Arc Repressor Mutant, subunit A ...Transcriptional regulator MarR-type, conserved site / MarR-type HTH domain signature. / MarR family / : / MarR family / MarR-type HTH domain profile. / helix_turn_helix multiple antibiotic resistance protein / MarR-type HTH domain / Winged helix-like DNA-binding domain superfamily/Winged helix DNA-binding domain / Arc Repressor Mutant, subunit A / Winged helix DNA-binding domain superfamily / Winged helix-like DNA-binding domain superfamily / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
Transcriptional regulator
Similarity search - Component
Biological speciesRhodococcus jostii (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 2 Å
AuthorsNocek, B. / Xu, X. / Zheng, H. / Savchenko, A. / Edwards, A.M. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)
CitationJournal: To be Published
Title: X-ray crystal structure of transcriptional regulator (MarR family) from Rhodococcus sp. RHA1
Authors: Nocek, B. / Xu, X. / Zheng, H. / Savchenko, A. / Edwards, A.M. / Joachimiak, A.
History
DepositionDec 19, 2008Deposition site: RCSB / Processing site: RCSB
Revision 1.0Feb 3, 2009Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Source and taxonomy / Version format compliance
Revision 1.2Nov 20, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / pdbx_struct_conn_angle / struct_conn / 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 / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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.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_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: Transcriptional regulator
B: Transcriptional regulator
C: Transcriptional regulator
D: Transcriptional regulator
hetero molecules


Theoretical massNumber of molelcules
Total (without water)65,79210
Polymers65,4244
Non-polymers3686
Water5,296294
1
A: Transcriptional regulator
C: Transcriptional regulator
hetero molecules


Theoretical massNumber of molelcules
Total (without water)32,8284
Polymers32,7122
Non-polymers1162
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4340 Å2
ΔGint-33.4 kcal/mol
Surface area13190 Å2
MethodPISA
2
B: Transcriptional regulator
D: Transcriptional regulator
hetero molecules


Theoretical massNumber of molelcules
Total (without water)32,9636
Polymers32,7122
Non-polymers2524
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4250 Å2
ΔGint-34.7 kcal/mol
Surface area13840 Å2
MethodPISA
3


  • Idetical with deposited unit
  • defined by software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area10450 Å2
ΔGint-74.1 kcal/mol
Surface area25160 Å2
MethodPISA
Unit cell
Length a, b, c (Å)75.114, 75.114, 213.610
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number92
Space group name H-MP41212
Components on special symmetry positions
IDModelComponents
11B-234-

HOH

21C-190-

HOH

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Components

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Protein , 1 types, 4 molecules ABCD

#1: Protein
Transcriptional regulator


Mass: 16355.884 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Rhodococcus jostii (bacteria) / Strain: RHA1 / Gene: RHA1_ro05125 / Plasmid: pET15b / Production host: Escherichia coli (E. coli) / Strain (production host): B834(DE3) / References: UniProt: Q0S6D0

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Non-polymers , 5 types, 300 molecules

#2: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3H8O3
#3: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C2H6O2
#4: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
#5: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 294 / Source method: isolated from a natural source / Formula: H2O

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Details

Has protein modificationY

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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: 2.3 Å3/Da / Density % sol: 46.58 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.5
Details: 0.2M Mg(OAC), 20% PEG 3350, 4% Glycerol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.9794 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Jan 28, 2007 / Details: Mirrors
RadiationMonochromator: Double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9794 Å / Relative weight: 1
ReflectionResolution: 1.96→40 Å / Num. obs: 44238 / % possible obs: 97.7 % / Observed criterion σ(I): 2 / Redundancy: 12.2 % / Biso Wilson estimate: 39 Å2 / Rmerge(I) obs: 0.085 / Net I/σ(I): 23.7
Reflection shellResolution: 1.96→1.99 Å / Redundancy: 6.8 % / Rmerge(I) obs: 0.603 / Mean I/σ(I) obs: 3 / Num. unique all: 2024 / % possible all: 91.9

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Processing

Software
NameClassification
SBC-Collectdata collection
HKL-3000phasing
SHELXDphasing
Cootmodel building
MLPHAREphasing
PHENIXmodel building
PHENIXrefinement
HKL-3000data reduction
HKL-3000data scaling
PHENIXphasing
RefinementMethod to determine structure: SAD / Resolution: 2→37.136 Å / SU ML: 0.31 / σ(F): 1.89 / Stereochemistry target values: MAXIMUM LIKELIHOOD
RfactorNum. reflection% reflectionSelection details
Rfree0.2398 2198 4.99 %RANDOM
Rwork0.1941 ---
all0.21 43756 --
obs0.1964 41566 95.85 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 52.7 Å2 / ksol: 0.336 e/Å3
Refinement stepCycle: LAST / Resolution: 2→37.136 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4072 0 22 294 4388
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0044174
X-RAY DIFFRACTIONf_angle_d0.7065647
X-RAY DIFFRACTIONf_dihedral_angle_d14.6831553
X-RAY DIFFRACTIONf_chiral_restr0.047672
X-RAY DIFFRACTIONf_plane_restr0.002753
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 27

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection Rwork% reflection obs (%)
2-2.02530.33641330.2564248789
2.0253-2.0520.26851420.2312250691
2.052-2.08010.23571560.2253249390
2.0801-2.10980.27361240.2141255892
2.1098-2.14130.2861340.2222253891
2.1413-2.17480.25121260.2187252792
2.1748-2.21040.28331600.2112250390
2.2104-2.24850.21931460.2055254193
2.2485-2.28940.2131240.1983251191
2.2894-2.33340.27711380.2009255791
2.3334-2.38110.23971260.2269256393
2.3811-2.43280.25751030.2196274797
2.4328-2.48940.27131290.2203271898
2.4894-2.55160.2281540.22270498
2.5516-2.62060.26621270.2191275498
2.6206-2.69770.24041230.2251276699
2.6977-2.78470.31311520.2203275699
2.7847-2.88420.21371650.2118273699
2.8842-2.99970.28041800.21372742100
2.9997-3.13610.2651710.2192753100
3.1361-3.30140.23261260.20392771100
3.3014-3.50810.22191530.18492759100
3.5081-3.77870.20081770.16182752100
3.7787-4.15850.19481060.1522807100
4.1585-4.75920.18561450.14522783100
4.7592-5.9920.22761390.17222772100
5.992-37.1420.25191130.1805274297
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)
1-7.13686.00217.69316.6677-3.03867.88190.61630.6769-1.8671-0.71140.1635-2.48740.55052.0676-0.75350.41950.1320.11320.5736-0.20161.125513.076228.8289101.1365
21.0620.99110.25080.94150.83880.4366-0.06940.1223-0.34850.25210.0719-0.68710.21830.1169-0.04170.3877-0.0431-0.0120.2782-0.03620.43453.610632.341898.814
37.415-0.96052.78440.2773-0.83472.085-0.032-0.7259-0.2903-0.09340.15920.03550.0786-0.3217-0.11280.3516-0.0450.03870.2871-0.01210.2953-7.044538.2889100.4416
48.606-2.2637-4.60748.85937.16811.4386-0.7062-2.38280.76872.15370.3644-0.7140.41331.0120.2090.45840.0975-0.03980.6869-0.08080.282-17.171343.6082100.2125
51.97955.01182.97331.2546.07538.48420.03130.60241.28740.2891-1.4220.61780.4732-1.98181.19470.421-0.08550.03920.971-0.10250.4651-24.027842.375898.3978
61.99143.863-1.71286.6396-5.12892.13380.2326-0.94-0.44640.4204-1.71060.40530.4972-0.00021.12950.4716-0.08390.07960.8301-0.08720.4307-20.383136.002293.5962
71.9162-5.14032.09356.3813-3.38288.6346-0.1862-1.23080.6809-1.69960.87250.6463-0.5621-3.1971-0.39040.5146-0.2867-0.08651.1313-0.16110.4834-23.707636.592985.639
86.6642-4.4714.84471.7674-6.98039.85170.94132.9947-0.3536-0.4739-0.93930.95410.66382.85630.18790.89110.0012-0.20521.7836-0.28920.7329-25.874734.878478.4174
9-0.6327-0.9204-1.3243.4372-1.1032-2.3445-0.51540.3726-0.87-0.72790.92690.3918-0.1515-0.246-0.19811.3398-0.4790.56391.2498-0.4811.3056-23.828325.3685.9713
102.10594.50622.02992.1119-8.53981.8958-0.96760.2494-3.85992.7668-2.9459-0.04762.0238-1.0483.60231.6067-0.54410.48260.7456-0.24781.309-19.442225.683891.2993
112.0125.6809-6.60177.929-2.95915.2503-0.95860.1104-1.5082-0.0319-0.2421.09411.1499-2.45041.00671.0144-0.39290.28180.9880.01591.04-27.193627.748194.4317
122.1053-8.68123.86619.54212.00752.04190.09962.0326-2.82270.55441.58022.7104-0.905-2.0428-1.64670.5318-0.24120.00181.5458-0.08711.0248-33.161935.960593.9631
135.7059-0.88423.5261.3839-0.54737.4184-0.0477-2.4551.1153-1.2257-0.17950.13280.2694-3.21050.31520.5224-0.3914-0.05041.1508-0.29150.7372-33.553734.498987.44
141.2908-3.18231.6161-5.6212-2.60481.79320.4827-0.0343-0.1488-1.0478-0.53032.4791-0.8043-0.87690.00830.6022-0.1313-0.19530.9886-0.10331.0239-31.866540.627584.551
158.80962.74957.41939.2885-8.56441.4393-1.14411.38611.4044-1.24510.2520.38130.1312-2.05390.60450.44260.1038-0.06721.43060.14340.5679-24.481145.907287.0091
160.71541.11213.80871.9896-0.0241.6854-0.6670.83481.195-0.14610.5432-0.551-0.222-0.71880.18570.36270.0342-0.00660.49810.11960.814-13.944547.362792.9645
177.7118-2.52474.08417.84982.912-7.9386-0.06331.21262.3777-1.7692-0.6542.5069-0.361-0.60660.42170.3835-0.01050.07720.0999-0.1440.7512-5.61947.920395.5649
182.8406-5.655-1.16322.65290.8959-5.9683-0.06061.61120.0993-1.1617-0.390.1162-0.2604-0.46840.28830.3237-0.09450.00460.41780.06070.22381.173647.059886.9054
193.59481.70762.52410.976-0.4394-7.7403-0.0046-0.0913-0.44420.1725-0.20710.24140.1957-0.46740.19480.376-0.11820.00370.4498-0.00120.2248-1.777840.110685.4835
205.95277.20013.7455.8333-7.15593.1963-0.82510.9338-0.1707-3.02050.44190.42880.93210.0162-0.04890.6312-0.16340.01510.4277-0.15050.2565-4.613931.092183.5015
217.4617-4.71534.99097.05182.26987.30431.46121.8901-1.3812-1.8794-0.3992-0.0177-0.28660.9704-1.00920.54830.14510.03620.5352-0.23360.4864-12.7883-4.85593.3303
222.5515-0.2546-1.70012.54211.15611.32890.0139-0.1222-0.1263-0.1581-0.0696-0.10130.2150.1030.0430.2956-0.01460.03170.3098-0.04430.2888-17.69581.9694103.1184
23-0.77250.01070.12070.8761-0.37564.48240.3066-0.1084-0.25990.1599-0.10880.3398-0.0262-0.68220.00790.2349-0.04420.01280.2926-0.05620.2745-25.09626.0678116.4695
242.3615-0.4004-1.66522.52970.35172.91940.24570.28070.0726-0.0698-0.06530.2959-0.4937-0.5512-0.1610.29810.0160.03370.35890.00180.2617-26.963114.714116.9981
258.0888-7.1589-3.68572.2767-1.00559.83820.356-0.48221.2280.91550.6737-2.7951-2.21551.318-0.94910.8915-0.26190.23320.4275-0.09110.6995-19.430726.7209117.1256
260.40112.24811.33258.61646.00632.23870.5385-0.25460.877-0.4130.7240.944-3.4421.0532-1.16421.2212-0.13010.32320.71980.24060.7155-24.141731.1074110.4103
276.9664-1.58729.64932.2657-0.30274.13571.60820.6439-0.2065-0.304-0.25840.38381.394-1.8713-0.83290.59640.0520.14910.57870.08860.4336-24.50821.5113105.0554
28-3.74073.23860.68220.0331-3.87292.12890.66110.84840.2366-0.09630.78380.9106-0.1159-2.4357-1.17480.43550.1682-0.00920.7820.12140.4856-32.365221.8568107.0958
295.7622.0287-0.8591.75371.60711.83340.62530.5119-0.0164-0.67610.06410.93360.1818-1.2196-0.45350.54360.16320.09420.57270.02420.5443-34.178823.0407116.1906
306.5671.1447-0.1612.6325-6.17197.7680.4954-0.34620.74660.86060.28461.0937-0.9142-1.2566-0.71450.64710.17490.19030.36770.13320.4485-33.193825.0967120.0319
311.97558.40827.22117.12541.92361.9423-1.3635-1.06983.1248-1.25430.41922.1979-1.30340.34020.96621.0718-0.0189-0.0820.69750.14011.2438-29.732539.6934111.5721
328.7840.18795.8525.2473-2.81033.4840.1698-1.13050.53230.1509-0.56461.5503-1.6494-1.41080.74960.85590.49890.11410.3830.16921.0331-28.98734.1992108.81
338.2428-3.80031.6952.10354.45828.95280.5793-1.49740.42390.6590.1363-0.7243-2.46420.0584-0.89790.7332-0.01040.1750.3434-0.10190.3284-25.575426.0773124.9848
341.2787-4.90979.91793.43977.13648.2015-0.5179-0.73810.6271.38930.7063-1.7969-0.27430.2555-0.00210.555-0.06950.08220.4310.00920.3823-22.812518.2545126.1217
353.19560.0459-6.50260.6305-0.45695.4038-0.2906-0.9863-0.59010.1478-0.0738-0.11870.1531.0870.22230.325-0.0612-0.01570.48140.02540.3738-17.98649.2448121.2784
364.3421-2.63447.30962.2187-3.4188.44311.11290.1462-1.4732-0.45820.96422.94151.6259-0.2936-1.54980.57240.04180.02840.43830.15850.7713-14.29820.5462117.1207
375.2449-2.22840.32175.3006-2.80622.5455-0.4367-1.6192-0.04851.2836-0.1575-0.80910.28640.1290.46680.4540.0455-0.02040.4362-0.00650.5404-4.62083.4404114.3599
380.4666-8.35522.50391.1493-1.93623.15490.938-0.2335-0.0910.5959-0.6247-0.4796-0.19520.2754-0.25210.2849-0.0758-0.09690.4206-0.01420.5781-6.22989.8968109.5442
397.3296-0.90860.19742.0243-1.2611.49370.27240.2758-0.0903-0.3838-0.58570.2981-0.2903-0.01670.22260.2909-0.03480.08360.3255-0.05740.5019-9.342814.7572103.6602
406.6663-0.5031.63593.4775-7.80342.0055-0.6826-0.764-0.18040.6015-1.19390.3109-1.64450.87360.90540.74050.16140.19960.3488-0.19640.4945-12.677621.3057104.9594
419.6373-6.63937.87169.5928-2.5283-2.23461.14323.45591.6-1.7584-0.1995-0.039-1.12540.9721-0.55220.6168-0.07280.01050.84730.18420.3804-14.44838.994882.9734
426.70780.4985-0.44368.2463-1.4110.9586-0.13220.29410.1940.4429-0.20850.11430.1171-0.24020.32520.3432-0.05950.00110.33190.00110.3555-9.608935.727690.7275
431.9408-4.28962.02351.2054-7.27161.97740.5869-0.5224-1.7729-0.96310.37210.54071.1095-0.8994-0.69620.4389-0.11980.03380.3142-0.02770.395-6.560126.847192.3526
445.0512-2.87633.96515.32992.69862.1913-0.814-0.85470.68230.2840.9277-0.6171-0.976-0.1669-0.12490.3436-0.0590.10150.20260.03560.3701-3.043520.383899.0153
455.80071.573-0.2303-4.85810.83231.7597-0.1038-0.2718-0.88240.047-0.0979-0.1281-0.1492-0.05290.15350.3874-0.0180.11130.2433-0.00340.4983-0.138318.9455105.798
46-3.94042.09491.50124.91611.69730.5651-0.15810.6515-0.4454-0.15980.0559-0.3382-0.03720.31770.07130.3062-0.04540.00560.2451-0.01140.44867.33327.1306109.3396
475.3631-2.6196-5.9623-2.6870.77379.83550.58440.26770.3148-0.5798-0.61010.0002-2.2945-0.2442-0.01480.9187-0.0247-0.08940.5296-0.01790.603412.671832.8267115.8267
482.12314.88589.6735-5.05228.81582.32040.3634-2.32780.43870.8361-1.02-0.25751.4453-4.16450.58010.6591-0.1195-0.07790.6739-0.06630.41342.635536.7575115.6247
493.61643.541-2.16613.3206-2.82692.2179-0.18020.0463-0.5650.847-0.15570.1611-0.1581-0.14990.30440.5521-0.03180.0620.3787-0.0510.4726-2.786433.9679112.9084
502.1501-9.7359-6.56352.39020.90530.029-0.8074-0.3532-0.25982.30710.44760.1825-0.2091-0.5480.43680.3762-0.00930.03630.32290.03220.5102-1.87127.3018117.5945
512.2747-5.0382-6.12588.7741.6122.8148-0.5953-0.2756-0.99012.51240.71490.7557-0.4154-1.9227-0.08430.6433-0.02980.04330.53250.17310.53332.81719.0766118.2235
523.0652-3.5782-0.49726.3431.80944.6008-0.3946-0.9851.06711.20130.2793-0.5249-0.3064-0.16380.09720.76280.1137-0.17840.4181-0.06790.52658.212824.1548120.5843
533.1754-2.51241.02466.6705-2.70529.52910.7765-0.3427-0.1941-1.30330.44430.10410.57731.7478-1.3221.5645-0.0637-0.13461.075-0.3490.897711.249636.4871125.1247
543.23134.57491.6588.33068.48398.6191-0.23990.1829-0.6322-0.07980.2931-0.93840.17261.4552-0.25130.3637-0.0322-0.12680.4672-0.03020.483412.123625.3535117.5002
555.66951.34179.73390.24553.74924.7177-0.78811.74390.9910.06470.8161-0.00251.13491.4257-0.07080.24370.15960.05060.1990.04010.793312.853218.2631111.5617
56-0.64232.10226.08084.53-1.06788.0584-0.12320.8273-2.544-1.62940.532-0.52720.21281.7861-0.32770.1735-0.05980.11560.3992-0.02680.589310.978620.3025105.351
572.3763-0.1366-2.4925-0.3839-1.98865.62-0.19350.1517-0.6658-0.1569-1.0428-0.02990.5437-0.05760.9860.3505-0.02880.13590.2509-0.07360.57256.48920.751796.8348
589.89721.7102-9.23692.123-6.585-3.0947-0.2486-2.1416-0.441-1.8598-0.3317-1.39532.05161.82540.35590.7769-0.0380.25380.5919-0.09380.492.406822.790388.7762
591.8859-2.2313-4.88842.76644.73252.1474-0.3559-0.0937-0.04430.5267-0.10840.03740.75780.96250.29580.5761-0.09340.10870.4642-0.11870.33978.082433.293485.9105
603.13682.33490.0572.71382.2203-0.5726-0.0277-0.301-0.04430.14310.1885-0.64130.07980.107-0.13990.396-0.08170.01170.2688-0.01980.3084.045140.157597.1699
615.91645.52961.68346.55533.02940.5770.5028-1.14220.04140.109-0.3107-0.3515-0.4230.0267-0.15080.386-0.05560.0720.4572-0.03980.4423-14.618716.1449113.7372
624.21880.0694.39330.40642.31519.1445-0.0725-0.20310.6619-0.2495-0.261-0.1055-0.7284-0.45650.17170.30790.02270.07280.2707-0.00550.3133-18.687911.365599.1665
635.3354-0.9838-4.4743-1.11965.0802-1.1361-0.31382.01420.1687-0.56670.24110.8934-1.1865-1.9070.01580.66510.01870.00570.81130.16780.2465-24.88075.937185.4703
646.99622.93395.00723.5417-4.1397-4.3966-0.28310.91120.23540.16310.00630.4317-0.25940.240.12830.41680.083-0.01440.5216-0.05610.303-24.04750.281492.2297
655.898-4.5847-8.54397.41674.06594.2427-0.0260.3442-0.7090.16850.8332-0.30751.47550.2468-0.53340.36120.1556-0.06040.4538-0.14220.2711-20.7102-8.086490.0511
662.0232-8.9089-4.06579.04599.0893.68310.16151.5317-3.40081.9329-0.2598-0.50541.757-0.3580.11361.21680.0381-0.36310.6277-0.25631.0028-22.2119-16.470890.7697
670.33740.42131.44932.0845-2.96563.20280.96110.3797-0.60310.69620.3806-0.02922.0984-1.8548-1.09970.6423-0.2213-0.16180.5960.06480.4391-26.859-10.55699.3923
682.1785-0.1006-1.28842.47174.41817.30440.7932-0.3145-0.1720.0028-0.7287-0.08-0.6648-1.5504-0.00650.320.01870.04950.5408-0.05990.2735-27.3767-5.1874100.8846
69-3.85083.42863.92071.64952.37396.16550.20680.43850.4915-0.3772-0.81330.3959-0.7912-1.09720.56260.23950.10750.00070.5092-0.11720.3263-33.2757-5.27594.4433
701.36880.08552.3583-0.10640.48914.7660.10360.1050.5138-0.23520.02990.0344-0.5177-0.7666-0.0570.4020.2404-0.11780.6593-0.08440.2543-31.5258-4.925183.9125
714.18412.65492.17959.1915-4.07844.51390.1395-1.6421-1.47670.49470.4669-0.9930.1065-0.7808-0.4510.36570.0719-0.14420.7687-0.01850.533-31.557-15.29487.4668
724.05027.244-1.0596.51548.41772.2254-0.00340.2068-0.801-0.7712-1.6999-1.4205-1.44550.12681.32321.01640.1546-0.2110.94050.20060.892-31.166-22.326195.5856
738.99443.3487-3.32129.8013-0.01618.7244-0.2110.7024-1.3726-1.223-0.22250.34720.3249-0.39640.190.40290.1343-0.11240.4068-0.10920.4233-27.1663-14.069387.9036
742.57884.3297-4.84951.9934-8.28864.12860.5552.39320.0646-1.47940.474-0.46-0.2089-0.9838-0.7260.63170.33360.0730.9571-0.17640.2363-21.5125-8.624878.6825
753.24732.1356-7.34643.71921.695.61560.13040.7143-0.1568-1.46670.7317-1.0523-0.54780.6937-0.75370.54350.15660.13380.9693-0.08450.3003-18.3629-1.835882.3349
765.5708-0.02714.84422.78449.01628.29870.24731.7118-0.0201-0.67560.3061-0.1274-1.2069-0.0552-0.39120.4693-0.1210.12360.8811-0.00640.3492-13.82715.617587.3072
774.4017-0.9982.13554.77077.83576.9394-0.84021.14140.31210.69170.8762-0.796-0.72281.7262-0.16820.7488-0.29940.28070.5430.02230.4095-9.167412.524793.6262
78-0.1723-1.2094-1.46082.0863-6.86986.5964-0.67890.3814-0.8404-2.14190.2763-1.60451.13850.56340.36410.4764-0.02060.23330.3006-0.10440.8889-1.58897.011398.4776
794.8594-5.5737-4.19522.15561.34992.05760.8147-0.1245-0.2268-0.54870.1147-1.95940.220.6879-0.87680.42140.0098-0.01420.4192-0.04280.8687-6.56381.6907103.1902
80-0.4007-6.36042.21979.0574-5.30715.1634-0.0341-1.0358-0.9360.50240.881-0.07821.08941.0169-0.76960.38130.0974-0.02770.31250.03360.6077-12.8561-4.6362106.4337
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain A and resid 2:7
2X-RAY DIFFRACTION2chain A and resid 8:15
3X-RAY DIFFRACTION3chain A and resid 16:25
4X-RAY DIFFRACTION4chain A and resid 26:30
5X-RAY DIFFRACTION5chain A and resid 31:36
6X-RAY DIFFRACTION6chain A and resid 37:41
7X-RAY DIFFRACTION7chain A and resid 42:47
8X-RAY DIFFRACTION8chain A and resid 48:53
9X-RAY DIFFRACTION9chain A and resid 54:59
10X-RAY DIFFRACTION10chain A and resid 60:66
11X-RAY DIFFRACTION11chain A and resid 67:73
12X-RAY DIFFRACTION12chain A and resid 74:80
13X-RAY DIFFRACTION13chain A and resid 81:84
14X-RAY DIFFRACTION14chain A and resid 96:102
15X-RAY DIFFRACTION15chain A and resid 103:110
16X-RAY DIFFRACTION16chain A and resid 111:118
17X-RAY DIFFRACTION17chain A and resid 119:122
18X-RAY DIFFRACTION18chain A and resid 123:128
19X-RAY DIFFRACTION19chain A and resid 129:133
20X-RAY DIFFRACTION20chain A and resid 134:142
21X-RAY DIFFRACTION21chain B and resid 4:9
22X-RAY DIFFRACTION22chain B and resid 10:22
23X-RAY DIFFRACTION23chain B and resid 23:30
24X-RAY DIFFRACTION24chain B and resid 31:44
25X-RAY DIFFRACTION25chain B and resid 45:50
26X-RAY DIFFRACTION26chain B and resid 51:56
27X-RAY DIFFRACTION27chain B and resid 57:65
28X-RAY DIFFRACTION28chain B and resid 66:72
29X-RAY DIFFRACTION29chain B and resid 73:77
30X-RAY DIFFRACTION30chain B and resid 78:84
31X-RAY DIFFRACTION31chain B and resid 85:91
32X-RAY DIFFRACTION32chain B and resid 92:96
33X-RAY DIFFRACTION33chain B and resid 97:103
34X-RAY DIFFRACTION34chain B and resid 104:108
35X-RAY DIFFRACTION35chain B and resid 109:118
36X-RAY DIFFRACTION36chain B and resid 119:122
37X-RAY DIFFRACTION37chain B and resid 123:129
38X-RAY DIFFRACTION38chain B and resid 130:134
39X-RAY DIFFRACTION39chain B and resid 135:140
40X-RAY DIFFRACTION40chain B and resid 141:2001
41X-RAY DIFFRACTION41chain C and resid 4:9
42X-RAY DIFFRACTION42chain C and resid 10:16
43X-RAY DIFFRACTION43chain C and resid 17:22
44X-RAY DIFFRACTION44chain C and resid 23:28
45X-RAY DIFFRACTION45chain C and resid 29:38
46X-RAY DIFFRACTION46chain C and resid 39:48
47X-RAY DIFFRACTION47chain C and resid 49:54
48X-RAY DIFFRACTION48chain C and resid 55:60
49X-RAY DIFFRACTION49chain C and resid 61:67
50X-RAY DIFFRACTION50chain C and resid 68:74
51X-RAY DIFFRACTION51chain C and resid 75:79
52X-RAY DIFFRACTION52chain C and resid 80:85
53X-RAY DIFFRACTION53chain C and resid 86:94
54X-RAY DIFFRACTION54chain C and resid 95:100
55X-RAY DIFFRACTION55chain C and resid 101:105
56X-RAY DIFFRACTION56chain C and resid 106:109
57X-RAY DIFFRACTION57chain C and resid 110:118
58X-RAY DIFFRACTION58chain C and resid 119:122
59X-RAY DIFFRACTION59chain C and resid 123:131
60X-RAY DIFFRACTION60chain C and resid 132:143
61X-RAY DIFFRACTION61chain D and resid 4:13
62X-RAY DIFFRACTION62chain D and resid 14:27
63X-RAY DIFFRACTION63chain D and resid 28:36
64X-RAY DIFFRACTION64chain D and resid 37:41
65X-RAY DIFFRACTION65chain D and resid 42:48
66X-RAY DIFFRACTION66chain D and resid 49:54
67X-RAY DIFFRACTION67chain D and resid 55:60
68X-RAY DIFFRACTION68chain D and resid 61:66
69X-RAY DIFFRACTION69chain D and resid 67:74
70X-RAY DIFFRACTION70chain D and resid 75:81
71X-RAY DIFFRACTION71chain D and resid 82:86
72X-RAY DIFFRACTION72chain D and resid 87:93
73X-RAY DIFFRACTION73chain D and resid 94:99
74X-RAY DIFFRACTION74chain D and resid 100:104
75X-RAY DIFFRACTION75chain D and resid 105:109
76X-RAY DIFFRACTION76chain D and resid 110:118
77X-RAY DIFFRACTION77chain D and resid 119:122
78X-RAY DIFFRACTION78chain D and resid 123:130
79X-RAY DIFFRACTION79chain D and resid 131:135
80X-RAY DIFFRACTION80chain D and resid 136:143

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