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- PDB-7bl7: Crystal structure of UMPK from M. tuberculosis in complex with UD... -

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Basic information

Entry
Database: PDB / ID: 7bl7
TitleCrystal structure of UMPK from M. tuberculosis in complex with UDP and UTP (P21212 form)
ComponentsUridylate kinase
KeywordsTRANSFERASE / UMP kinase
Function / homology
Function and homology information


UMP kinase / UMP kinase activity / 'de novo' CTP biosynthetic process / UDP biosynthetic process / phosphorylation / magnesium ion binding / ATP binding / plasma membrane / cytoplasm
Similarity search - Function
Uridylate kinase, bacteria / Uridylate kinase / Aspartate/glutamate/uridylate kinase / Amino acid kinase family / Acetylglutamate kinase-like superfamily
Similarity search - Domain/homology
URIDINE-5'-DIPHOSPHATE / URIDINE 5'-TRIPHOSPHATE / Uridylate kinase
Similarity search - Component
Biological speciesMycobacterium tuberculosis H37Rv (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.33 Å
AuthorsWalter, P. / Labesse, G. / Haouz, A. / Mechaly, A.E. / Munier-Lehmann, H.
Funding support France, 2items
OrganizationGrant numberCountry
H2020 Marie Curie Actions of the European Commission675555 France
French Infrastructure for Integrated Structural Biology (FRISBI)ANR-10-INBS-05 France
CitationJournal: FEBS J / Year: 2022
Title: Structural basis for the allosteric inhibition of UMP kinase from Gram-positive bacteria, a promising antibacterial target.
Authors: Patrick Walter / Ariel Mechaly / Julien Bous / Ahmed Haouz / Patrick England / Joséphine Lai-Kee-Him / Aurélie Ancelin / Sylviane Hoos / Bruno Baron / Stefano Trapani / Patrick Bron / ...Authors: Patrick Walter / Ariel Mechaly / Julien Bous / Ahmed Haouz / Patrick England / Joséphine Lai-Kee-Him / Aurélie Ancelin / Sylviane Hoos / Bruno Baron / Stefano Trapani / Patrick Bron / Gilles Labesse / Hélène Munier-Lehmann /
Abstract: Tuberculosis claims significantly more than one million lives each year. A feasible way to face the issue of drug resistance is the development of new antibiotics. Bacterial uridine 5'-monophosphate ...Tuberculosis claims significantly more than one million lives each year. A feasible way to face the issue of drug resistance is the development of new antibiotics. Bacterial uridine 5'-monophosphate (UMP) kinase is a promising target for novel antibiotic discovery as it is essential for bacterial survival and has no counterpart in human cells. The UMP kinase from M. tuberculosis is also a model of particular interest for allosteric regulation with two effectors, GTP (positive) and UTP (negative). In this study, using X-ray crystallography and cryo-electron microscopy, we report for the first time a detailed description of the negative effector UTP-binding site of a typical Gram-positive behaving UMP kinase. Comparison between this snapshot of low affinity for Mg-ATP with our previous 3D-structure of the GTP-bound complex of high affinity for Mg-ATP led to a better understanding of the cooperative mechanism and the allosteric regulation of UMP kinase. Thermal shift assay and circular dichroism experiments corroborate our model of an inhibition by UTP linked to higher flexibility of the Mg-ATP-binding domain. These new structural insights provide valuable knowledge for future drug discovery strategies targeting bacterial UMP kinases.
History
DepositionJan 18, 2021Deposition site: PDBE / Processing site: PDBE
Revision 1.0Mar 2, 2022Provider: repository / Type: Initial release
Revision 1.1Sep 14, 2022Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2Jan 31, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
B: Uridylate kinase
A: Uridylate kinase
F: Uridylate kinase
E: Uridylate kinase
D: Uridylate kinase
C: Uridylate kinase
I: Uridylate kinase
J: Uridylate kinase
K: Uridylate kinase
L: Uridylate kinase
G: Uridylate kinase
H: Uridylate kinase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)362,61728
Polymers355,51112
Non-polymers7,10616
Water73941
1
B: Uridylate kinase
A: Uridylate kinase
F: Uridylate kinase
E: Uridylate kinase
D: Uridylate kinase
C: Uridylate kinase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)181,30914
Polymers177,7556
Non-polymers3,5538
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area19020 Å2
ΔGint-133 kcal/mol
Surface area48310 Å2
MethodPISA
2
I: Uridylate kinase
J: Uridylate kinase
K: Uridylate kinase
L: Uridylate kinase
G: Uridylate kinase
H: Uridylate kinase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)181,30914
Polymers177,7556
Non-polymers3,5538
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area19420 Å2
ΔGint-127 kcal/mol
Surface area44310 Å2
MethodPISA
Unit cell
Length a, b, c (Å)151.230, 165.750, 125.020
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number18
Space group name H-MP21212
Space group name HallP22ab
Symmetry operation#1: x,y,z
#2: x+1/2,-y+1/2,-z
#3: -x+1/2,y+1/2,-z
#4: -x,-y,z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
41
51
61
71
81
91
101
12
22
13
23

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
111(chain 'A' and (resid 29 through 82 or (resid 85...A29 - 81
121(chain 'A' and (resid 29 through 82 or (resid 85...A85 - 156
131(chain 'A' and (resid 29 through 82 or (resid 85...A161 - 187
141(chain 'A' and (resid 29 through 82 or (resid 85...A203 - 260
251(chain 'B' and (resid 29 through 81 or (resid 82...B29 - 81
261(chain 'B' and (resid 29 through 81 or (resid 82...B85 - 156
271(chain 'B' and (resid 29 through 81 or (resid 82...B161 - 187
281(chain 'B' and (resid 29 through 81 or (resid 82...B203 - 260
391(chain 'C' and (resid 29 through 81 or (resid 82...C29 - 81
3101(chain 'C' and (resid 29 through 81 or (resid 82...C85 - 156
3111(chain 'C' and (resid 29 through 81 or (resid 82...C161 - 187
3121(chain 'C' and (resid 29 through 81 or (resid 82...C203 - 260
4131(chain 'D' and (resid 29 through 81 or (resid 82...D29 - 81
4141(chain 'D' and (resid 29 through 81 or (resid 82...D85 - 156
4151(chain 'D' and (resid 29 through 81 or (resid 82...D161 - 187
4161(chain 'D' and (resid 29 through 81 or (resid 82...D203 - 260
5171(chain 'E' and (resid 29 through 81 or (resid 82...E29 - 81
5181(chain 'E' and (resid 29 through 81 or (resid 82...E85 - 156
5191(chain 'E' and (resid 29 through 81 or (resid 82...E161 - 187
5201(chain 'E' and (resid 29 through 81 or (resid 82...E203 - 260
6211(chain 'F' and (resid 29 through 157 or resid 161...F29 - 81
6221(chain 'F' and (resid 29 through 157 or resid 161...F85 - 156
6231(chain 'F' and (resid 29 through 157 or resid 161...F161 - 187
6241(chain 'F' and (resid 29 through 157 or resid 161...F203 - 260
7251(chain 'H' and (resid 29 through 81 or (resid 82...H29 - 81
7261(chain 'H' and (resid 29 through 81 or (resid 82...H85 - 156
7271(chain 'H' and (resid 29 through 81 or (resid 82...H161 - 187
7281(chain 'H' and (resid 29 through 81 or (resid 82...H203 - 260
8291(chain 'I' and (resid 29 through 81 or (resid 82...I29 - 81
8301(chain 'I' and (resid 29 through 81 or (resid 82...I85 - 156
8311(chain 'I' and (resid 29 through 81 or (resid 82...I161 - 187
8321(chain 'I' and (resid 29 through 81 or (resid 82...I203 - 260
9331(chain 'J' and (resid 29 through 81 or (resid 82...J29 - 81
9341(chain 'J' and (resid 29 through 81 or (resid 82...J85 - 156
9351(chain 'J' and (resid 29 through 81 or (resid 82...J161 - 187
9361(chain 'J' and (resid 29 through 81 or (resid 82...J203 - 260
10371(chain 'K' and (resid 29 through 81 or (resid 82...K29 - 81
10381(chain 'K' and (resid 29 through 81 or (resid 82...K85 - 156
10391(chain 'K' and (resid 29 through 81 or (resid 82...K161 - 187
10401(chain 'K' and (resid 29 through 81 or (resid 82...K203 - 260
1412(chain 'G' and (resid 29 through 31 or (resid 32...G29 - 81
1422(chain 'G' and (resid 29 through 31 or (resid 32...G85 - 156
1432(chain 'G' and (resid 29 through 31 or (resid 32...G161 - 185
1442(chain 'G' and (resid 29 through 31 or (resid 32...G233 - 237
2452(chain 'L' and (resid 29 through 92 or (resid 93...L29 - 81
2462(chain 'L' and (resid 29 through 92 or (resid 93...L85 - 156
2472(chain 'L' and (resid 29 through 92 or (resid 93...L161 - 185
2482(chain 'L' and (resid 29 through 92 or (resid 93...L233 - 237
1493chain 'M'M1 - 4
2503chain 'N'N1 - 4

NCS ensembles :
ID
1
2
3

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Components

#1: Protein
Uridylate kinase / UK / Uridine monophosphate kinase / UMPK


Mass: 29625.893 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mycobacterium tuberculosis H37Rv (bacteria)
Gene: pyrH, Rv2883c, MTCY274.14c / Production host: Escherichia coli (E. coli) / References: UniProt: P9WHK5, UMP kinase
#2: Chemical
ChemComp-UDP / URIDINE-5'-DIPHOSPHATE / Uridine diphosphate


Type: RNA linking / Mass: 404.161 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C9H14N2O12P2 / Feature type: SUBJECT OF INVESTIGATION / Comment: UDP*YM
#3: Chemical
ChemComp-UTP / URIDINE 5'-TRIPHOSPHATE / Uridine triphosphate


Mass: 484.141 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C9H15N2O15P3 / Feature type: SUBJECT OF INVESTIGATION / Comment: UTP*YM
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 41 / Source method: isolated from a natural source / Formula: H2O
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: 2.2 Å3/Da / Density % sol: 44.19 %
Crystal growTemperature: 293 K / Method: vapor diffusion / pH: 8.7 / Details: 1 M LiCl, 20 % (w/v) PEG 8K and 0.1 M Tris pH 8.7

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SOLEIL / Beamline: PROXIMA 1 / Wavelength: 0.979 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Jul 13, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.979 Å / Relative weight: 1
ReflectionResolution: 3.08→29.95 Å / Num. obs: 57888 / % possible obs: 98.7 % / Redundancy: 12.3 % / Biso Wilson estimate: 45.11 Å2 / CC1/2: 0.995 / Rmerge(I) obs: 0.292 / Net I/σ(I): 8.2
Reflection shellResolution: 3.08→3.27 Å / Rmerge(I) obs: 1.263 / Mean I/σ(I) obs: 1.69 / Num. unique obs: 8576 / CC1/2: 0.922

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Processing

Software
NameVersionClassification
PHENIX1.14_3260refinement
PHASERphasing
Aimlessdata scaling
XDSdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3NWY

3nwy


Resolution: 3.33→29.95 Å / SU ML: 0.384 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 26.8546 / Stereochemistry target values: CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2743 2138 4.97 %
Rwork0.1923 40900 -
obs0.1964 43038 92.29 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 48.79 Å2
Refinement stepCycle: LAST / Resolution: 3.33→29.95 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms18959 0 432 41 19432
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.013219609
X-RAY DIFFRACTIONf_angle_d1.27526573
X-RAY DIFFRACTIONf_chiral_restr0.06963165
X-RAY DIFFRACTIONf_plane_restr0.00593453
X-RAY DIFFRACTIONf_dihedral_angle_d25.07177076
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.33-3.410.33541070.22672015X-RAY DIFFRACTION69.08
3.41-3.490.31381050.22782241X-RAY DIFFRACTION76.67
3.49-3.590.34421270.21182440X-RAY DIFFRACTION84.05
3.59-3.690.27591420.20952706X-RAY DIFFRACTION92.62
3.69-3.810.28031510.20142871X-RAY DIFFRACTION98.21
3.81-3.950.28561510.19262869X-RAY DIFFRACTION97.61
3.95-4.10.28021500.17912842X-RAY DIFFRACTION98.03
4.1-4.290.23461500.17312847X-RAY DIFFRACTION97.02
4.29-4.520.22491490.15412829X-RAY DIFFRACTION96.44
4.52-4.80.2241500.16082856X-RAY DIFFRACTION96.16
4.8-5.170.28551490.17562816X-RAY DIFFRACTION95.95
5.17-5.680.30471510.2052874X-RAY DIFFRACTION96.83
5.68-6.50.3241520.21822897X-RAY DIFFRACTION96.89
6.5-8.160.28421520.19522892X-RAY DIFFRACTION96.12
8.16-29.950.24061520.20632905X-RAY DIFFRACTION92.25
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)
13.09056386845-1.453939742672.027031144873.14747610794-0.4611924963994.422455210730.3670992270040.209358020249-0.533605191184-0.233609055329-0.1675890882660.08742609943260.54316813475-0.369434678148-0.1860061794550.180160815251-0.0003785120406380.01661787633540.292644742364-0.09340049027390.18586629704833.6574170308-16.343958844838.4511273202
21.766490104610.614010670558-0.8643668364411.95162590241-0.6034486224184.909351245810.04201092306750.2394037633130.1532135547070.0355817917707-0.170577378571-0.295931955679-0.06097156905190.3638763509360.03761901352110.04740899918650.01014811783910.00530320772113-0.0470331826749-0.1057826193180.1811211093139.1992760632-12.940702012545.8050597474
31.93723948124-0.174120159908-3.034245824272.276671025840.03230910845.483742739040.0513725801320.03699340983870.0251045220880.03348473867290.07442359603-0.553272928218-0.2173830891950.441388113935-0.1661819539950.3144909486340.253703657092-0.00364964088410.529721892929-0.1416171293730.14358565271937.1167571345-2.1259661997843.8218785807
41.047908357620.2069099211860.0006793490420190.793793496748-0.4318975067961.629016281930.032356955658-0.370432412889-0.0885161960519-0.0583806745222-0.142776225510.00343735803331-0.12064806302-0.1437976541720.02925567082280.19016684717-0.0376964876646-0.05628606023650.224120679992-0.0883319006070.13487389685727.5515509382-5.3733344603144.1716175858
53.049702032180.6640715356490.8697396735990.2702972742940.8349633584953.561100304520.5792831310930.472375862012-0.835684073835-0.349674882612-0.2719191779680.2140432752821.03704795601-0.352720557835-0.08727228780910.179741517098-0.217039369603-0.4510976143780.355534643765-0.4671583497580.26664330253521.3780497065-22.382312304433.80199129
63.920641733930.5847928266132.827855248371.836784326430.1836278037426.334368251770.1140826965480.0927059248147-0.785396555072-0.0776849314467-0.3488800581570.6383544281270.787211321064-1.177754024330.2022500993230.53250056003-0.218736666783-0.07771975458790.627321433968-0.2784918289450.57126088166310.9206815085-24.696888264837.4819902608
76.067424029352.788521312270.6975788202671.518621944791.578870057326.483665303910.3358198901140.0590887851766-0.8358959926870.0309807378806-0.174611588702-0.02771269452240.825764139873-0.0173184898026-0.1169965984810.250500242978-0.297620508632-0.06514513107320.245477079227-0.05063673974140.27439805528916.3820985135-19.368356114645.0606799729
83.87975528547-1.45279963921-2.053106979523.702871930020.8508954121233.685338997630.04418659993680.935033629258-0.12881845966-0.851555426292-0.135922837029-0.0527142478587-0.0798592735737-0.151922459335-0.1339042740580.39297493862-0.135066045255-0.02981260942420.483820542863-0.1089113546620.20684284958321.2432549309-16.817055026729.0433527805
92.71325931214-0.0756561392552.414224022321.698780932150.5424571193846.250767944110.144978831883-0.464398366578-0.8333689902410.2465995208630.225037102315-0.3002025326770.9101064861350.0799924150969-0.3970993788370.2837098937370.0301315608069-0.09357330406950.4801323404040.149423523040.67650294497355.0368824497-23.785461635461.8253633296
104.96242166101-0.8748757426891.744397957014.03541940944-0.9444929370063.077502563390.0336448445058-0.1571502478310.31960839332-0.235144910668-0.243807966737-0.59405746694-0.1126563751130.05268237917680.1753456036480.1977308451570.065330784327-0.0003337700759550.2049466600620.005541435619510.39978064646548.6499474793-13.398980825455.1389371665
115.54897299506-0.775863304065-0.9024721817133.36807905371.812996237063.188872300880.0936169740965-0.4321127256680.06548446862860.0281686306792-0.107901189532-0.6685645129-0.0462748009120.252849051382-0.01623962093540.2288562712770.0142188416436-0.1065233959040.4584449221190.1400821014180.52193524872165.9073028377-15.775388796959.807425998
122.63700790687-1.64669898622-2.570049024114.318832941151.103592788274.86109245508-0.197355376902-0.2957506698030.2780268151630.2294702388520.60365298492-0.936489863827-0.3658838946221.50567006128-0.259087856230.230654204744-0.03882952509230.001188084902470.538968614622-0.02501097480230.42666567594157.72796288928.471231221841.8717845796
132.45157235539-0.198904361593-0.9223157783596.466072155495.487706772142.00298825474-0.04791006831380.3528534600120.75892920783-0.7883393342540.01677537639-0.460360608446-1.485817440070.483650644885-0.07151640417540.408909436084-0.1859126359090.1335197444020.198453320470.081120713750.6072256542352.117161829835.141969876436.4326789703
142.765175946190.777334209085-0.1896808084682.661530306920.08531986712980.8770859734930.159451588627-0.625438953518-0.01054537502580.6637478565440.00142394654368-1.41649502201-0.2562329454321.23917985065-0.2326490943040.172552985026-0.0150987074330.1518869844460.673768978913-0.1915373183330.71391710800357.825484125823.329498901850.5753208173
153.69812081136-2.052128651683.017142423677.03175998593-5.105442320677.386627241210.1325260284410.113835696369-0.323872249634-0.0675832711423-0.0114027104939-0.4080299042450.1447590500610.276102728771-0.1456524446360.161198380351-0.0232958824226-0.06125809102450.309129036781-0.1329903407950.31082394750850.641617904224.521669973350.1750103231
163.396975082880.3301735102680.9304770932093.51417452671-0.3548240293111.026190251560.1915037663980.113202128573-0.2845282983330.05477091396690.002746619085490.02141794459160.0530566793779-0.106310287208-0.124475273050.0913128522592-0.0807556690318-0.009494816581310.387221068243-0.1634322098780.34152106422443.708521718918.437323400644.2581453915
173.86056231292-0.918734524393-0.5957130199653.695081703-2.537964650772.304657494020.0295295134130.775307463039-0.459348485919-0.4033224442650.06953202316460.09857490801460.372544938871-0.110882650192-0.1411970016640.18759577292-0.06058459581860.01379701151560.43946488722-0.2044216829970.37655360665345.08403944917.664013839834.6538101513
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655.92376049224-0.53107162475-1.937170623623.551797403742.071703109861.664194741980.06898783627750.04352240075250.634789869917-0.919089073308-0.1681955814560.496608754659-1.17730315287-1.71283952980.08488913227010.9883464532040.500160936327-0.1935715838711.36311041884-0.1688383756570.555967546168.9354582181824.361005767910.3319252273
666.98012490489-2.48896781911-2.72125326871.47655452767-0.9999112434457.64266453617-0.248461827336-0.7308662725320.9593979055070.3586913639090.1667740489910.000862321860633-0.8828153294070.04231178052280.06239866706020.4871009510520.247141216864-0.103860637890.543102451585-0.2335599087530.34455881022615.898299958519.89030283045.18194118354
673.39274026968-0.194561727851-0.1794075355042.751827613771.365959768035.536386085190.209878159565-0.857022180130.4423407343470.673745543957-0.136947935557-0.07207762869160.0558412781281-0.5721123632340.06205697349480.635914369243-0.01139562770560.01936647261630.238946600767-0.1023368746070.29132528691320.738280369917.86942950521.4306889186
686.41387861734-3.42843521324-3.277553922043.372068192832.360330321732.774674029720.907155416947-0.1118119988471.32186306493-0.1183516920560.116916949419-0.734570224793-0.8394309992080.876073635475-1.009893739690.802633369934-0.4893532242640.2314569796331.61001247779-0.1248088587930.8448826153155.731575753923.5899796891-6.56181433062
694.22857500798-0.663916783449-5.675330219252.879658832660.85052034528.069116353840.539958864130.1174885472450.777782155356-0.092690617627-0.279435997228-0.805015718807-1.150160348570.479164861171-0.2025398248490.627491388801-0.5003689181010.1578948656690.9647982563070.163491340791.1063251702452.356954728128.9083557593-15.85566566
700.364353496686-0.597010023137-0.07313408773431.53723844488-0.1976779113930.232125764543-0.0855972250432-0.264977789118-0.1352699080910.1155642101260.157403292331-1.00812326615-0.1248790148311.205946247650.02511235671820.587301636784-0.283618719703-0.020102037891.2164635235-0.04404462534520.85274122475952.844418147217.4923466041-0.580241797798
713.827393243210.995211016032-0.17262173833.53493524514-1.358322950923.203648401040.1489527315390.250834255015-0.225882250466-0.139998957876-0.112254742641-0.4935802552290.06074023969190.2703654687410.05505445866680.228987949754-0.312328951780.02302177431490.945553916879-0.1576645817740.41575649065547.015541659115.7886020157-2.54093354821
722.324908833050.723589995365-0.1622986073330.801996595338-1.199144374542.286845981560.05803974841390.216653680178-0.210756402904-0.859278100307-0.425507544887-0.8841795735370.3222885965250.8279040883630.3298575561760.679173324818-0.2160463204840.4078963384351.08467583783-0.1726800226430.80029622251847.618686259710.5926300684-15.5493186717
734.42505759301-2.25415431618-1.014669186352.723481088351.003594866790.376386273293-0.229117612598-0.8047720580220.2484756877160.07056696907130.412261334644-0.758224468348-0.2180558248660.3792355571910.06025208067110.648238023696-0.2934409407270.2679003815671.75625264213-0.1615431342490.94211888887760.087557455513.0725833229-9.93268371416
741.352194171120.242391779248-0.2521635717091.371953817280.8518943320411.388769791420.1081535147530.176741086912-0.628334905824-0.298618235577-0.102045424701-0.2450484352230.3390436048370.363043760074-0.1192902743030.5964693178420.816787556497-0.1467924279091.61152767047-0.253158834680.70453655012658.3198753415-26.6324068598.74964149786
750.9074879772170.263409501925-0.09421258213080.9479365549320.5904559519772.385848059720.1719191775570.144082493517-0.708584027161-0.011061316707-0.20412264976-0.08950321783570.4061934311410.224337042425-0.05879209067470.7631497211580.487978757622-0.2371306779631.26088828104-0.1773473965930.84673287158453.2571330064-29.003127905412.3727770415
764.71066343689-6.355382438514.120537230158.57253287779-5.557245209493.59899105382-0.337909233091.307221403411.89346691227-0.6052687240260.2464279207290.458265661791-1.11906022576-0.9029261731930.08356913702880.789412881468-0.229980360703-0.07830363897821.31642907072-0.4852305108491.2874646230864.6524443439-20.6658168582-11.7400586564
771.24563639547-0.6884185196760.02436213782531.914785395091.222193151772.07270007157-0.0795820390575-0.109343410523-0.0990073991248-0.06630745205970.177471672631-0.2578100193490.3493151855760.2345401726650.03327398561770.4104971988220.409439470590.01031189114260.985270073537-0.6887724077820.30778256496248.0739044803-20.35458345672.97559884068
784.343643430222.338672949361.52052345832.62022871229-1.462961241624.845185180790.07024197177970.2318333561630.168249196930.009190841666550.06855689616390.0849398746561-0.09397426099090.513899009449-0.07383006400960.3428916970640.197990054217-0.1707014706490.720483325867-0.225197770370.34610449909645.6960091634-15.77107252615.7824127218
791.547997906691.111062729311.623479711745.62597335373-0.03336509992331.99587816556-0.5554631256390.601668653771-0.544932713278-0.8452475761130.658711425559-0.9623983417780.2567327836421.03883532360.02578005862250.5063985900710.103609996701-0.04217061815361.52310533494-0.1664002491961.124171526559.3467564754-13.41277521428.97046030249
800.02189894819140.0992593927531-0.3196997183750.41478133751-1.374941825294.533050372680.000837887571688-0.282542132393-0.180753499980.3117296834-0.126190849145-0.2281761441610.3306953394680.5108667311530.1499159966371.037199863270.394070820344-0.2376226178932.235692111-0.7322767427561.2392671288266.4664729525-23.978032228916.8319013284
812.10838142228-0.7698295883260.9577396313330.9362489823-0.3636202417741.874059623490.100509983915-0.206428016315-0.431826637999-0.02157644658990.110224398504-0.3296182186660.3585250255420.465492783578-0.1280540938230.9402002194940.3684206757360.1652346766870.520837848232-0.3543376412930.4561616452148.517342962-25.6944816161-22.6855944443
823.7080036122-1.47818229212.817390780491.47536222997-1.185967979226.137689703460.09795016406640.2492447127680.0386894257381-0.440434885508-0.173624116174-0.6008899071050.3222570580190.874556169570.01701794608280.5898338778440.3706683094370.2488036624920.779042195957-0.6790479467040.80718318118955.8760509697-20.6398811132-27.8904410318
831.510883748-0.106515044054-0.5728042822454.34251107737-3.671281722346.870863738430.136501146285-0.0925085051472-0.0539424078074-0.08269364524240.560797449478-0.3055500425190.7085062093630.0978984664696-0.6142401444370.4329914938420.205721785168-0.05189102343030.780747505987-0.2236972706740.50438741094344.9044040306-28.5811263344-12.1839656413
844.72829615035-0.11510621508-1.799654680663.42836365369-1.45642003974.80442626546-0.1586536374330.195392418810.168215213855-0.06602990189630.128048999028-0.6684056970350.05478201532840.544496803192-0.09298253753130.3566365720140.188962148453-0.04115661648110.628710303782-0.2826095883060.47808387021649.2151472793-21.2842011813-11.8678744049
854.883372780640.0913476577078-1.307784388232.80289906511-1.834965968552.95951850516-0.1600889285280.1005374521760.475326687775-0.0353573553995-0.0253129753799-0.590970408519-0.2575804399620.5425609184140.009241137764940.2074414387340.201961848804-0.01235685142780.587892206719-0.3070701376610.58561109270244.7012643012-11.2504441438-13.9176394912
861.094633503350.131952707571-0.5242798212170.7838954559680.8679630204842.224417500970.1356316292740.32164618114-0.229328816601-0.330295200285-0.205117523868-0.3385424999840.225705588041-0.2059283376360.080458852260.5100789178280.1046848192160.02830923097380.456113312343-0.179450236840.3969539067738.5715379276-18.098468331-20.8051749141
870.913186280657-0.5009021244381.42239870020.918644166568-0.3273722317082.50135220970.01430466946390.230401293138-0.0341011537954-0.04665969733980.104103700125-0.145802859929-0.01687426030510.276111587587-0.06395267207140.9397591574130.466764529260.1696095893090.626144913199-0.7868079481970.50744856883141.3988785035-37.4192498036-33.7089582526
885.61121885768-1.289990034911.833455914814.33444669587-0.4064109603935.19102611844-0.02335135594440.388777579984-0.725026369761-0.1450900236320.03387117898980.031847470630.696398413371-0.1667320553870.01925410758861.240885480160.0205985228669-0.1067914421350.498422451147-0.3889416058310.90153311922432.6478003928-38.6275408372-27.9333712439
891.245802437120.313531159288-0.575882100172.405442575710.8441156291762.737624381370.07116403044210.381384046948-0.373673050961-0.5793099757690.00756407069579-0.02211060697910.1371078758040.345909901654-0.00877193930350.725499502980.1736418637210.006670673880720.775676221769-0.358333674660.57779318847339.9749581765-28.3225511634-31.8562330619
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'B' and (resid 28 through 92 )
2X-RAY DIFFRACTION2chain 'B' and (resid 93 through 117 )
3X-RAY DIFFRACTION3chain 'B' and (resid 118 through 138 )
4X-RAY DIFFRACTION4chain 'B' and (resid 139 through 176 )
5X-RAY DIFFRACTION5chain 'B' and (resid 177 through 202 )
6X-RAY DIFFRACTION6chain 'B' and (resid 203 through 215 )
7X-RAY DIFFRACTION7chain 'B' and (resid 216 through 231 )
8X-RAY DIFFRACTION8chain 'B' and (resid 232 through 261 )
9X-RAY DIFFRACTION9chain 'A' and (resid 28 through 67 )
10X-RAY DIFFRACTION10chain 'A' and (resid 68 through 138 )
11X-RAY DIFFRACTION11chain 'A' and (resid 139 through 261 )
12X-RAY DIFFRACTION12chain 'F' and (resid 29 through 50 )
13X-RAY DIFFRACTION13chain 'F' and (resid 51 through 67 )
14X-RAY DIFFRACTION14chain 'F' and (resid 68 through 92 )
15X-RAY DIFFRACTION15chain 'F' and (resid 93 through 118 )
16X-RAY DIFFRACTION16chain 'F' and (resid 119 through 138 )
17X-RAY DIFFRACTION17chain 'F' and (resid 139 through 155 )
18X-RAY DIFFRACTION18chain 'F' and (resid 156 through 165 )
19X-RAY DIFFRACTION19chain 'F' and (resid 166 through 176 )
20X-RAY DIFFRACTION20chain 'F' and (resid 177 through 221 )
21X-RAY DIFFRACTION21chain 'F' and (resid 222 through 250 )
22X-RAY DIFFRACTION22chain 'F' and (resid 251 through 260 )
23X-RAY DIFFRACTION23chain 'E' and (resid 29 through 50 )
24X-RAY DIFFRACTION24chain 'E' and (resid 51 through 67 )
25X-RAY DIFFRACTION25chain 'E' and (resid 68 through 82 )
26X-RAY DIFFRACTION26chain 'E' and (resid 83 through 92 )
27X-RAY DIFFRACTION27chain 'E' and (resid 93 through 117 )
28X-RAY DIFFRACTION28chain 'E' and (resid 118 through 138 )
29X-RAY DIFFRACTION29chain 'E' and (resid 139 through 208 )
30X-RAY DIFFRACTION30chain 'E' and (resid 209 through 221 )
31X-RAY DIFFRACTION31chain 'E' and (resid 222 through 249 )
32X-RAY DIFFRACTION32chain 'E' and (resid 250 through 261 )
33X-RAY DIFFRACTION33chain 'D' and (resid 28 through 75 )
34X-RAY DIFFRACTION34chain 'D' and (resid 76 through 92 )
35X-RAY DIFFRACTION35chain 'D' and (resid 93 through 185 )
36X-RAY DIFFRACTION36chain 'D' and (resid 186 through 208 )
37X-RAY DIFFRACTION37chain 'D' and (resid 209 through 221 )
38X-RAY DIFFRACTION38chain 'D' and (resid 222 through 261 )
39X-RAY DIFFRACTION39chain 'C' and (resid 28 through 50 )
40X-RAY DIFFRACTION40chain 'C' and (resid 51 through 66 )
41X-RAY DIFFRACTION41chain 'C' and (resid 67 through 92 )
42X-RAY DIFFRACTION42chain 'C' and (resid 93 through 185 )
43X-RAY DIFFRACTION43chain 'C' and (resid 186 through 195 )
44X-RAY DIFFRACTION44chain 'C' and (resid 196 through 215 )
45X-RAY DIFFRACTION45chain 'C' and (resid 216 through 250 )
46X-RAY DIFFRACTION46chain 'C' and (resid 251 through 261 )
47X-RAY DIFFRACTION47chain 'I' and (resid 28 through 75 )
48X-RAY DIFFRACTION48chain 'I' and (resid 76 through 92 )
49X-RAY DIFFRACTION49chain 'I' and (resid 93 through 185 )
50X-RAY DIFFRACTION50chain 'I' and (resid 186 through 215 )
51X-RAY DIFFRACTION51chain 'I' and (resid 216 through 231 )
52X-RAY DIFFRACTION52chain 'I' and (resid 232 through 261 )
53X-RAY DIFFRACTION53chain 'J' and (resid 29 through 50 )
54X-RAY DIFFRACTION54chain 'J' and (resid 51 through 66 )
55X-RAY DIFFRACTION55chain 'J' and (resid 67 through 92 )
56X-RAY DIFFRACTION56chain 'J' and (resid 93 through 185 )
57X-RAY DIFFRACTION57chain 'J' and (resid 186 through 215 )
58X-RAY DIFFRACTION58chain 'J' and (resid 216 through 230 )
59X-RAY DIFFRACTION59chain 'J' and (resid 231 through 261 )
60X-RAY DIFFRACTION60chain 'K' and (resid 27 through 66 )
61X-RAY DIFFRACTION61chain 'K' and (resid 67 through 92 )
62X-RAY DIFFRACTION62chain 'K' and (resid 93 through 138 )
63X-RAY DIFFRACTION63chain 'K' and (resid 139 through 164 )
64X-RAY DIFFRACTION64chain 'K' and (resid 165 through 205 )
65X-RAY DIFFRACTION65chain 'K' and (resid 206 through 215 )
66X-RAY DIFFRACTION66chain 'K' and (resid 216 through 231 )
67X-RAY DIFFRACTION67chain 'K' and (resid 232 through 261 )
68X-RAY DIFFRACTION68chain 'L' and (resid 29 through 50 )
69X-RAY DIFFRACTION69chain 'L' and (resid 51 through 66 )
70X-RAY DIFFRACTION70chain 'L' and (resid 67 through 92 )
71X-RAY DIFFRACTION71chain 'L' and (resid 93 through 116 )
72X-RAY DIFFRACTION72chain 'L' and (resid 117 through 147 )
73X-RAY DIFFRACTION73chain 'L' and (resid 148 through 238 )
74X-RAY DIFFRACTION74chain 'G' and (resid 29 through 50 )
75X-RAY DIFFRACTION75chain 'G' and (resid 51 through 80 )
76X-RAY DIFFRACTION76chain 'G' and (resid 81 through 92 )
77X-RAY DIFFRACTION77chain 'G' and (resid 93 through 138 )
78X-RAY DIFFRACTION78chain 'G' and (resid 139 through 155 )
79X-RAY DIFFRACTION79chain 'G' and (resid 156 through 184 )
80X-RAY DIFFRACTION80chain 'G' and (resid 185 through 258 )
81X-RAY DIFFRACTION81chain 'H' and (resid 29 through 50 )
82X-RAY DIFFRACTION82chain 'H' and (resid 51 through 66 )
83X-RAY DIFFRACTION83chain 'H' and (resid 67 through 92 )
84X-RAY DIFFRACTION84chain 'H' and (resid 93 through 118 )
85X-RAY DIFFRACTION85chain 'H' and (resid 119 through 138 )
86X-RAY DIFFRACTION86chain 'H' and (resid 139 through 185 )
87X-RAY DIFFRACTION87chain 'H' and (resid 186 through 208 )
88X-RAY DIFFRACTION88chain 'H' and (resid 209 through 221 )
89X-RAY DIFFRACTION89chain 'H' and (resid 222 through 261 )

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