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- PDB-6ybb: Crystal structure of a native BcsE (217-523) - BcsR-BcsQ (R156E m... -

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Basic information

Entry
Database: PDB / ID: 6ybb
TitleCrystal structure of a native BcsE (217-523) - BcsR-BcsQ (R156E mutant) complex with c-di-GMP and ATP bound
Components(Bacterial cellulose secretion regulator ...) x 3
KeywordsSIGNALING PROTEIN / Bacterial biofilms / Bacterial cellulose / Bacterial secretion system / ATP binding protein
Function / homology
Function and homology information


bacterial cellulose biosynthetic process / cellulose biosynthetic process / cyclic-di-GMP binding / cell division / ATP binding / cytoplasm
Similarity search - Function
Cellulose biosynthesis protein BcsE / Cellulose biosynthesis protein BcsE / Cellulose synthase operon protein BcsQ / Protein YhjR / Cellulose biosynthesis protein BcsQ / Cellulose biosynthesis protein BcsR-like / P-loop containing nucleoside triphosphate hydrolase
Similarity search - Domain/homology
ADENOSINE-5'-TRIPHOSPHATE / Chem-C2E / Cell division protein / Cellulose biosynthesis protein BcsR / Protein YhjR / Cellulose biosynthesis protein BcsQ / Cyclic di-GMP binding protein BcsE
Similarity search - Component
Biological speciesEscherichia coli (E. coli)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.9 Å
AuthorsAbidi, W. / Zouhir, S. / Roche, S. / Krasteva, P.V.
Funding support5items
OrganizationGrant numberCountry
ATIP-Avenir
European Research Council (ERC)BioMatrix, ERC StG #757507
Centre National de la Recherche Scientifique (CNRS)
Institute for Integrative Biology of the Cell (I2BC)
European Institute of Chemistry and Biology (IECB)
CitationJournal: Sci Adv / Year: 2021
Title: Architecture and regulation of an enterobacterial cellulose secretion system.
Authors: Wiem Abidi / Samira Zouhir / Meryem Caleechurn / Stéphane Roche / Petya Violinova Krasteva /
Abstract: Many free-living and pathogenic enterobacteria secrete biofilm-promoting cellulose using a multicomponent, envelope-embedded Bcs secretion system under the control of intracellular second messenger c- ...Many free-living and pathogenic enterobacteria secrete biofilm-promoting cellulose using a multicomponent, envelope-embedded Bcs secretion system under the control of intracellular second messenger c-di-GMP. The molecular understanding of system assembly and cellulose secretion has been largely limited to the crystallographic studies of a distantly homologous BcsAB synthase tandem and a low-resolution reconstruction of an assembled macrocomplex that encompasses most of the inner membrane and cytosolic subunits and features an atypical layered architecture. Here, we present cryo-EM structures of the assembled Bcs macrocomplex, as well as multiple crystallographic snapshots of regulatory Bcs subcomplexes. The structural and functional data uncover the mechanism of asymmetric secretion system assembly and periplasmic crown polymerization and reveal unexpected subunit stoichiometry, multisite c-di-GMP recognition, and ATP-dependent regulation.
History
DepositionMar 16, 2020Deposition site: PDBE / Processing site: PDBE
Revision 1.0Feb 24, 2021Provider: repository / Type: Initial release
Revision 1.1Jan 24, 2024Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Bacterial cellulose secretion regulator BcsQ, R156E mutant
B: Bacterial cellulose secretion regulator BcsQ, R156E mutant
C: Bacterial cellulose secretion regulator BcsR
D: Bacterial cellulose secretion regulator BcsR
E: Bacterial cellulose secretion regulator BcsE, residues 217-523
F: Bacterial cellulose secretion regulator BcsE, residues 217-523
hetero molecules


Theoretical massNumber of molelcules
Total (without water)144,69616
Polymers140,6876
Non-polymers4,00910
Water39622
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: light scattering, SEC-MALS measurements confirmed the existence of a stable and monodisperse BcsR2Q2E2 heterohexamer in solution.
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area17970 Å2
ΔGint-75 kcal/mol
Surface area49620 Å2
MethodPISA
Unit cell
Length a, b, c (Å)61.430, 169.590, 177.600
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Space group name HallP2ac2ab
Symmetry operation#1: x,y,z
#2: x+1/2,-y+1/2,-z
#3: -x,y+1/2,-z+1/2
#4: -x+1/2,-y,z+1/2

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Components

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Bacterial cellulose secretion regulator ... , 3 types, 6 molecules ABCDEF

#1: Protein Bacterial cellulose secretion regulator BcsQ, R156E mutant / Cellulose biosynthesis protein BcsQ / Cellulose synthase operon protein YhjQ / Cellulose synthase / ...Cellulose biosynthesis protein BcsQ / Cellulose synthase operon protein YhjQ / Cellulose synthase / putative / Bacterial cellulose synthesis subunit Q


Mass: 27932.752 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli)
Gene: bcsQ, yhjQ, A8C65_00290, ACU57_05335, BMT91_17060, BON75_10030, BvCmsHHP019_01723, BvCmsSINP011_05061, C2U48_15650, D3O91_11725, D9H68_14440, D9I18_15755, D9I97_13990, DAH34_22885, DAH37_19450, ...Gene: bcsQ, yhjQ, A8C65_00290, ACU57_05335, BMT91_17060, BON75_10030, BvCmsHHP019_01723, BvCmsSINP011_05061, C2U48_15650, D3O91_11725, D9H68_14440, D9I18_15755, D9I97_13990, DAH34_22885, DAH37_19450, E2127_16420, E2128_18010, E2129_18145, E2134_17810, EAI42_04085, EC1094V2_71, NCTC10429_00778, NCTC11022_03734, NCTC9058_01652
Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A0B1KWQ0, UniProt: P0DP92*PLUS
#2: Protein Bacterial cellulose secretion regulator BcsR / FIG004405: Putative cytoplasmic protein / Protein YhjR / Protein of uncharacterized function ...FIG004405: Putative cytoplasmic protein / Protein YhjR / Protein of uncharacterized function (DUF2629) / Bacterial cellulose synthesis subunit R


Mass: 7452.367 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Details: THE CODING REGION CORRESPONDING TO THE BCSRQ TANDEM WAS CLONED INTO THE PPROEX-HTB WITH A CLEAVABLE N-TERMINAL HEXAHISTIDINE TAG TO BCSR. THE SAMPLE WERE PURIFIED AND CRYSTALLISED WITHOUT ...Details: THE CODING REGION CORRESPONDING TO THE BCSRQ TANDEM WAS CLONED INTO THE PPROEX-HTB WITH A CLEAVABLE N-TERMINAL HEXAHISTIDINE TAG TO BCSR. THE SAMPLE WERE PURIFIED AND CRYSTALLISED WITHOUT THE HIS-TAG. THE GPMGS CORRESPOND TO THE NTER ADDITIONAL RESIDUES REMAINING AFTER CLEAVAGE.
Source: (gene. exp.) Escherichia coli (E. coli)
Gene: yhjR, A6V01_14365, A8C65_00295, A9R57_18690, AC789_1c39040, ACN002_3620, ACN68_06780, ACN81_08775, ACU57_05330, ACU90_15155, AM270_16530, AM464_10395, AMK83_17075, AML07_15400, APZ14_14840, ...Gene: yhjR, A6V01_14365, A8C65_00295, A9R57_18690, AC789_1c39040, ACN002_3620, ACN68_06780, ACN81_08775, ACU57_05330, ACU90_15155, AM270_16530, AM464_10395, AMK83_17075, AML07_15400, APZ14_14840, AUQ13_21010, AUS26_05355, AW106_19925, BANRA_02188, BANRA_03431, BANRA_04333, BANRA_04566, BB545_03705, BHS81_21135, BHS87_19835, BJJ90_00965, BK292_24575, BMT91_17065, BN17_34711, BOH76_20305, BON63_23095, BON69_12460, BON71_17720, BON72_13310, BON76_21180, BON94_21140, BON95_21275, BTQ06_14355, BUE81_10045, BvCms12BK_03867, BvCms2454_00062, BvCms28BK_00015, BvCmsHHP001_04915, BvCmsHHP019_01722, BvCmsHHP056_04702, BvCmsKKP036_02918, BvCmsKKP061_02263, BvCmsKSNP073_03410, BvCmsKSNP081_04400, BvCmsKSP011_02716, BvCmsKSP024_02867, BvCmsKSP026_02341, BvCmsKSP045_00352, BvCmsKSP067_01939, BvCmsNSNP036_04602, BvCmsNSP006_05307, BvCmsNSP047_03956, BvCmsNSP072_04054, BvCmsOUP014_03413, BvCmsSINP011_05062, BvCmsSIP019_02407, BvCmsSIP044_03516, BVL39_08345, BW690_01625, BZL31_14290, C2U48_15645, C5N07_21610, C5P01_24180, C6669_10230, C7235_01450, C7B02_19840, C9098_17010, C9114_22000, C9141_22075, C9160_22970, C9162_26275, C9182_22470, C9201_19395, C9306_17625, C9E25_16190, C9Z03_00095, C9Z28_19620, C9Z37_15395, C9Z39_13945, C9Z69_16745, C9Z89_13935, CA593_08480, CI641_010930, COD30_23820, COD46_13475, CR538_01230, CRD98_22705, CRM83_21580, CWS33_18425, D0X26_22825, D2184_20785, D2185_17650, D3821_09240, D3Y67_04435, D6T60_22230, D9D20_19605, D9E35_13135, D9H68_14435, D9I18_15750, D9I97_13985, D9J11_18915, D9J44_18935, D9K48_10615, D9K54_10550, DAH18_11545, DAH30_06135, DAH32_17855, DAH34_22880, DAH37_19445, DBQ99_02170, DEN89_25155, DEN97_17470, DEO04_20390, DEO19_17140, DIV22_07035, DJ503_16110, DL545_01700, DL800_25095, DP277_20930, DQF57_09495, DQO13_19235, DS732_25515, DTL43_22125, DXT69_13975, DXT71_18500, DXT73_16115, E0I42_16815, E0J34_09730, E0K84_22700, E2119_10885, E2127_16425, E2128_18015, E2129_18150, E2134_17815, E2135_13675, E2855_04489, E2863_04566, E3B71_14240, E5P22_13630, E5P28_15170, E5P37_17785, E5S35_16770, E5S47_16125, EAI42_04080, EC1094V2_70, EC3234A_62c00180, EC3426_04694, EC95NR1_02922, ED600_16775, EEP23_03690, EHH55_25990, EJC75_16880, EKI52_16535, EL75_0168, EL79_0179, EL80_0171, ELT20_13340, ELV08_08625, EPT01_13645, EQ825_24275, ERS085365_03384, ERS085374_03939, ERS085379_03461, ERS085416_01810, ERS139211_03246, EXX13_15900, EXX71_20125, EXX78_22145, EYD11_00910, EYY78_10840, F0312_08835, F1E03_18480, F1E19_10145, F7F23_20655, F7F29_18335, FORC82_0211, FQ915_11140, FQR64_01380, FRV13_18835, FTV90_03830, FTV92_19380, FV293_20875, FWK02_16270, FY127_16255, HW43_22525, NCTC10090_03288, NCTC10418_00365, NCTC10429_00777, NCTC10865_00350, NCTC11022_03735, NCTC11126_00353, NCTC11181_02507, NCTC11341_02195, NCTC13148_03788, NCTC8009_01140, NCTC8179_05669, NCTC8500_00017, NCTC8960_02842, NCTC8985_04684, NCTC9045_00297, NCTC9055_02150, NCTC9058_01653, NCTC9062_02927, NCTC9111_00632, NCTC9703_04725, NCTC9706_02488, PGD_04560, PU06_03455, RG28_22775, RK56_020175, RX35_03299, SAMEA3472043_03895, SAMEA3472055_04880, SAMEA3472070_03765, SAMEA3472114_02155, SAMEA3484427_00198, SAMEA3484429_02974, SAMEA3752553_00829, SAMEA3752557_03916, SAMEA3752559_00583, SAMEA3753064_01978, SAMEA3753290_02280, SAMEA3753300_03978, SK85_03853, UN86_19365, WQ89_12680, WR15_14750
Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: J7QAC9, UniProt: P0ADJ3*PLUS
#3: Protein Bacterial cellulose secretion regulator BcsE, residues 217-523 / Cellulose biosynthesis protein BcsE / Bacterial cellulose synthesis subunit E


Mass: 34958.316 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Details: THE CODING REGION OF BCSE CORRESPONDING TO RESIDUE 217 TO 523 WAS CLONED INTO A MODIFIED PRSF-DUET TO EXPRESS THE TRUNCATED PROTEIN WITHOUT A TAG. THE FIRST ADDITIONAL MGS RESIDUES COME FROM THE CLONING.
Source: (gene. exp.) Escherichia coli (strain K12) (bacteria)
Strain: K12 / Gene: bcsE, yhjS, b3536, JW3504 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P37657

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Non-polymers , 5 types, 32 molecules

#4: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical ChemComp-ATP / ADENOSINE-5'-TRIPHOSPHATE / Adenosine triphosphate


Mass: 507.181 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C10H16N5O13P3 / Feature type: SUBJECT OF INVESTIGATION / Comment: ATP, energy-carrying molecule*YM
#6: Chemical
ChemComp-C2E / 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one) / c-di-GMP / Cyclic diguanosine monophosphate / Cyclic di-GMP


Mass: 690.411 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C20H24N10O14P2 / Feature type: SUBJECT OF INVESTIGATION
#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 / Feature type: SUBJECT OF INVESTIGATION
#8: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 22 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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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: 3.32 Å3/Da / Density % sol: 62.96 %
Crystal growTemperature: 277.4 K / Method: vapor diffusion, hanging drop / Details: 100 mM MES pH 6.0 and 11% PEG 20 000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SOLEIL / Beamline: PROXIMA 2 / Wavelength: 0.980057954788 Å
DetectorType: DECTRIS EIGER2 X 9M / Detector: PIXEL / Date: Nov 15, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.980057954788 Å / Relative weight: 1
ReflectionResolution: 2.89→50 Å / Num. obs: 42251 / % possible obs: 99.4 % / Redundancy: 13.5 % / Biso Wilson estimate: 88.34 Å2 / CC1/2: 0.999 / Net I/σ(I): 13.86
Reflection shellResolution: 2.89→3.07 Å / Redundancy: 13.31 % / Mean I/σ(I) obs: 0.83 / Num. unique obs: 6581 / CC1/2: 0.52 / % possible all: 97.5

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Processing

Software
NameVersionClassification
PHENIX1.17rc2_3619refinement
Cootmodel building
PHASERphasing
XDSdata scaling
XDSdata processing
XDSdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6TJ0; 6YAR

6tj0

6yar


Resolution: 2.9→48.54 Å / SU ML: 0.5101 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 28.8566
RfactorNum. reflection% reflection
Rfree0.2291 2094 4.97 %
Rwork0.1996 --
obs0.2011 42149 99.71 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 104.26 Å2
Refinement stepCycle: LAST / Resolution: 2.9→48.54 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms8842 0 260 22 9124
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00279313
X-RAY DIFFRACTIONf_angle_d0.528312715
X-RAY DIFFRACTIONf_chiral_restr0.03821448
X-RAY DIFFRACTIONf_plane_restr0.00341760
X-RAY DIFFRACTIONf_dihedral_angle_d13.10635701
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.9-2.960.44461300.39152611X-RAY DIFFRACTION98.77
2.96-3.040.34841320.35182618X-RAY DIFFRACTION99.39
3.04-3.120.42221370.34132622X-RAY DIFFRACTION99.64
3.12-3.210.34681390.30882638X-RAY DIFFRACTION99.93
3.21-3.310.3451380.28132619X-RAY DIFFRACTION99.67
3.31-3.430.29351410.25372665X-RAY DIFFRACTION99.54
3.43-3.570.27721380.22982624X-RAY DIFFRACTION99.71
3.57-3.730.23251380.21352628X-RAY DIFFRACTION99.89
3.73-3.930.22421410.19962677X-RAY DIFFRACTION99.86
3.93-4.180.20161400.17872661X-RAY DIFFRACTION99.82
4.18-4.50.18731400.16362671X-RAY DIFFRACTION99.93
4.5-4.950.17211420.15262686X-RAY DIFFRACTION99.72
4.95-5.670.20661430.17242713X-RAY DIFFRACTION99.96
5.67-7.130.21661430.19982734X-RAY DIFFRACTION100
7.13-48.540.20191520.16812888X-RAY DIFFRACTION99.8
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)
10.723210119423-0.3132920705510.4846481846780.614953469076-0.5034739820510.2615933198330.1933285731370.0538874520229-0.03971176980021.7116024243-0.2299713197280.0146227238869-0.450412817525-0.0738180663381-0.03853240478471.346826060980.02440394664820.02562811357170.707030279940.08458614592420.70076561563278.8750784752193.14486288251.0720799748
21.707354162590.5744357654240.6799250641810.4664245786190.5593269818990.6687492300430.198419574935-0.439984862901-0.046073950160.283416816735-0.399475426948-0.3204395488120.0750422870537-0.01937601551565.1071812006E-51.62486335462-0.0993952260404-0.03058593214360.8948566853420.07680632270160.69927371935381.4108063191188.6240712758.5852896336
31.16090604361-0.3526715972010.7924818923891.17079519902-1.074908289671.2877642030.0230032061341-0.0670594644752-0.2892381060350.938849795050.0288095414570.520594344427-0.262303469029-0.5686008819490.1441406314631.16013206386-0.02998371247310.4948733428340.6383006052780.06344800399670.86361747209467.2022944256188.03275909648.2530250751
40.507157086584-0.654891300045-0.2851054986850.8780771901870.2460437918170.373630178499-0.003618374231080.1813229262610.361451162243-1.05287126729-0.1363529991590.9294695712790.02857498672480.335232804503-0.009267385843690.657284877182-0.05206684409770.00819656821340.6003597759430.08578554792641.1447331055962.6508906065185.68449115130.560851799
50.6873305093610.124948423083-0.4023311303390.2516645728890.1627251571870.4567705972010.2318044063210.4281542458190.2799435674270.186219686862-0.159031410657-0.542788369424-0.08357028896760.656251428715-0.0003608826604320.759098553019-0.07510293386320.001503693465550.8315272827490.1137369245110.79245920371383.2515619364196.52031285135.5649562236
60.239817550383-0.45704896890.3838934342490.539539055658-0.6765821687470.627292912637-0.00395885826316-0.0390452601780.6448070050020.8916908818420.4351372685240.378773806859-0.965341427333-0.03558233759890.04757062405580.6872129189020.1086517138040.3607645318270.7125931963980.09058111083430.93560443063564.6320458123199.51118223141.4356182592
70.6638794920280.350366731544-0.2118393862430.459290251659-0.4046797902360.33573498166-0.4404205103780.143600253705-0.2708130946110.6975928681530.4089567508610.5956793377420.7246826166910.318065717078-0.0004459691112140.8952191922120.07849316020390.2910768782870.774007989920.1227665364960.80242781899979.5130913259164.35107709236.6086015038
82.071723847961.3461379479-0.3712248927641.093027504030.2924634875330.778990172928-0.1435733572280.091446374320.01257853405550.531980885335-0.09255766794080.6826481856580.7196730063080.214392703240.01757756409211.2583397562-0.04681643784420.4765908136320.6628915519290.07081327211740.88517041667867.5855253559158.42630291442.9110589074
90.702908043092-0.2311093436360.3273174918150.2995061270070.2135948925890.5737561108160.675066952772-0.1677040903020.5191619896161.46022952727-0.2113722764331.07210486877-0.479807800154-0.4860958865270.0422188410842.02954446-0.3200653772360.783078511460.9979304457060.05156379265941.4604860680465.8378811023169.45651714457.2349557573
101.47859494287-0.06537499828060.5029978916760.149638410415-0.104805128280.2463995688210.468627616873-0.266374752143-0.6219874360870.191954092451-0.631550847243-0.3929149810010.3105152563190.00118208865217-1.67453318494E-51.214126155790.03624572903570.327458082890.8153748939270.1756627355250.82863760553878.5901059244156.16004146147.5745677878
110.274947123632-0.075333140204-0.5545803917461.211613704130.5124485325670.4693876210080.0379488423432-0.1788538340210.04832568073570.399214695523-0.237047400702-0.2273149979430.6415644310880.446633526-3.53265459449E-50.9197939232090.0385491835140.03657172823470.7680135820020.1387132003470.73279396046588.1568992966174.7062935140.2441917588
121.062111381480.118455528948-0.7023087112121.38080697777-0.7669817571120.7549921342990.187126282590.5370395235760.433938345832-0.154792330716-0.1277830242760.2159507494850.5373269748440.21966210498-0.0003275321547730.7941442827690.05797397138340.217388579880.8613122591150.05629067819920.85046427235479.2467538867169.03802025928.5091524448
130.5845588217790.3976129904110.3970593298031.403744777091.079512714320.809280694194-0.376683577701-0.0602318108239-0.531093510959-0.3782776223350.148288592795-0.05897495363391.272725180840.767773748790.3995359112291.006665674250.2361861905670.2676095676630.9769786833180.2144764065591.0322691363388.3708163881159.7333180533.0218874793
140.09855368371510.033685717083-0.04295992200710.0236950116010.04160736607240.208653511115-0.4897584344710.6728188461470.3762226126390.797635849083-0.0644791664564-0.514332074869-1.048533974550.413154039775-0.00140754784941.00472446329-0.141530794187-0.3089122688421.3452438896-0.05880322982991.4029938237455.0440304646176.81967156920.2525381215
150.2550255102550.02823522157950.1750061872310.005802888087670.04925586565470.232484716589-0.314948213908-1.09264068526-0.5235466618620.591149630466-0.0267162941718-0.5293298318050.907679294603-0.03506286348165.06618419281E-60.840986208261-0.08395050892040.2455111248080.906619733486-0.03843896243411.6025690644557.0337628655170.39072877730.994616606
160.0359472509455-0.0158255465528-0.05254518651030.1571812538690.1054034887170.0991849697161-0.666220517101-1.35000065309-1.81274359342-0.144346659655-0.3167672304561.13021270436-0.246155183436-0.407349818603-0.0005789986083581.79842132915-0.005602880255090.7837498978381.27610956057-0.07741137232161.70628998748115.65794678177.86002831255.8516345938
170.00606920722042-0.01222688933460.01253027514050.0311606023823-0.02906390853240.02737136604060.358924071309-0.250349955015-0.0111889360477-0.13040590779-0.5068351000480.157077488411-0.100507787039-0.457257982706-0.0004512022667842.23380830740.1457649114280.06570672846231.22817915456-0.08552690577291.51120591962123.340801468187.38209200665.8627058106
180.02576117418370.0253091924295-0.04736469584630.0575251156704-0.06432530546480.0868468048864-1.370006745150.548085743730.5565314462940.1325431628960.8327475716810.5727735216680.1842299092950.488768701591-0.0007880326198351.79646368607-0.1333555990360.341621487191.26342085322-0.1309019388421.34162335917118.805647454183.79629087254.8424254963
190.038560501823-0.08167397385110.07517536142620.105982803145-0.09527503454060.07290945211140.311075202412-0.848681553364-0.08021073029870.272543961603-0.6056383256661.71008247390.340714998612-0.0923987648328-0.0002991342542750.9471137774280.002116995396740.06378732448461.17637695888-0.05976864789571.73013670198110.58980242181.31339711632.944151049
200.0810801516871-0.06045222022320.01199867655050.0565376335892-0.01914334106650.002845196542880.7364860161680.283217044176-0.279970138774-0.2301126939590.0307796157544-0.05183216870270.2799944302440.672569919545-0.0006816426545230.978805182531-0.08568799159660.03063038351941.559488907990.2712510400661.694887331100.029998418190.27615076631.6889503347
21-1.81096834553E-50.0176475609711-0.001064354591850.624128916518-0.00429145159805-0.003045344045710.7867432095740.8013633029060.2020451799091.7512592112-0.687108655462-0.270596719405-0.325589499530.6486900447920.005470766743230.861656988230.0275166749243-0.06044834887631.037907374970.1128185042230.99565348466894.8565902477190.01135704140.9016773222
222.541765769761.821326743942.074089742644.821743927772.308280823422.45289324916-0.1673117499570.3221960640830.00531337031471-0.6381991870610.214192239065-0.263381328136-0.7152381418040.269873807350.1897156209870.522605828535-0.1122814744940.03095240251140.818094820358-0.08241973171480.65920793935257.6306099741206.141973256-8.99143202369
230.931349885464-0.5157260986220.8997879211494.39039481959-2.190114861752.71838676491-0.113844443030.146133934866-0.2111308949220.5361378392530.2698572986050.8977523047-0.431136077622-0.1192763204190.2186417427820.4474423242320.004497386065230.2095605543670.668624091301-0.07585129782950.86986405836763.6855083958216.62338432327.0756018143
240.07957461209350.1486333078680.101804183092.04054598487-1.295235968411.47507505246-0.02978520808860.03064442968960.448162206858-1.05726415370.195212763761-0.1660102872640.4976772563240.387811113635-0.0569780299240.531660230334-0.0400163846171-0.03883869628280.729882438961-0.1331567157050.676951533625101.806459786186.330011493-21.4674064031
252.007550984781.16480905029-0.1586114363173.659818171520.5628547162443.34734324642-0.0939269753940.00981736992242-0.125037504181-0.3075228294060.06345317972650.08841123546240.816861369271-0.0913259813792.50682100727E-50.742656396115-0.0516067738175-0.06476655899850.713856394971-0.02536009318320.61274320025799.6261812669177.444762106-13.622006772
261.60034907191.013598847451.085375924211.47435649082-0.8364819055592.50646900956-0.7451499051090.0484484822704-0.356818428675-0.879246294876-0.101782513338-0.04591280135162.172419331090.422428489621-0.08741206173781.816280113610.1219159717980.5317597620881.007144217750.06495009915030.97856985028694.0309711769152.5253620432.16420945425
270.372881116360.789581933282-0.05284116125231.6983739927-0.4307604090332.02673382154-0.434399418333-0.0766318084656-0.181194343955-0.2557272775570.0411072811156-0.1979107554821.15799804620.585679866847-0.005620655721931.289621934740.2535109644860.3735472653530.8474548121930.1476345133230.92098518250792.1474223541151.79356965117.5079270327
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 2 through 68 )
2X-RAY DIFFRACTION2chain 'A' and (resid 69 through 103 )
3X-RAY DIFFRACTION3chain 'A' and (resid 104 through 177 )
4X-RAY DIFFRACTION4chain 'A' and (resid 178 through 202 )
5X-RAY DIFFRACTION5chain 'A' and (resid 203 through 222 )
6X-RAY DIFFRACTION6chain 'A' and (resid 223 through 244 )
7X-RAY DIFFRACTION7chain 'B' and (resid 2 through 28 )
8X-RAY DIFFRACTION8chain 'B' and (resid 29 through 88 )
9X-RAY DIFFRACTION9chain 'B' and (resid 89 through 102 )
10X-RAY DIFFRACTION10chain 'B' and (resid 103 through 130 )
11X-RAY DIFFRACTION11chain 'B' and (resid 131 through 190 )
12X-RAY DIFFRACTION12chain 'B' and (resid 191 through 222 )
13X-RAY DIFFRACTION13chain 'B' and (resid 223 through 244 )
14X-RAY DIFFRACTION14chain 'C' and (resid 40 through 51 )
15X-RAY DIFFRACTION15chain 'C' and (resid 52 through 61 )
16X-RAY DIFFRACTION16chain 'D' and (resid 9 through 19 )
17X-RAY DIFFRACTION17chain 'D' and (resid 20 through 25 )
18X-RAY DIFFRACTION18chain 'D' and (resid 26 through 30 )
19X-RAY DIFFRACTION19chain 'D' and (resid 31 through 42 )
20X-RAY DIFFRACTION20chain 'D' and (resid 43 through 51 )
21X-RAY DIFFRACTION21chain 'D' and (resid 52 through 59 )
22X-RAY DIFFRACTION22chain 'E' and (resid 221 through 350 )
23X-RAY DIFFRACTION23chain 'E' and (resid 351 through 515 )
24X-RAY DIFFRACTION24chain 'F' and (resid 221 through 235 )
25X-RAY DIFFRACTION25chain 'F' and (resid 236 through 351 )
26X-RAY DIFFRACTION26chain 'F' and (resid 352 through 398 )
27X-RAY DIFFRACTION27chain 'F' and (resid 399 through 516 )

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