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- PDB-8amn: Crystal structure of AUGUGGCAU duplex with strontium ions -

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Basic information

Entry
Database: PDB / ID: 8amn
TitleCrystal structure of AUGUGGCAU duplex with strontium ions
ComponentsRNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
KeywordsRNA / UG wobble / Ba ions / UGG repeats
Function / homologySTRONTIUM ION / RNA
Function and homology information
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.46 Å
AuthorsKiliszek, A. / Rypniewski, W.
Funding support Poland, 1items
OrganizationGrant numberCountry
Other government Poland
CitationJournal: Rna / Year: 2022
Title: Structure and thermodynamics of a UGG motif interacting with Ba2+ and other metal ions: accommodating changes in the RNA structure and the presence of a G(syn)-G(syn) pair.
Authors: Kiliszek, A. / Pluta, M. / Bejger, M. / Rypniewski, W.
History
DepositionAug 3, 2022Deposition site: PDBE / Processing site: PDBE
Revision 1.0Nov 23, 2022Provider: repository / Type: Initial release
Revision 1.1Feb 1, 2023Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.2Feb 7, 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

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Assembly

Deposited unit
A: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
B: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
C: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
D: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
E: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
F: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
G: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
H: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
I: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
J: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
K: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
L: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
M: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
N: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
O: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
P: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
Q: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
R: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
S: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
T: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
U: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
V: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
Y: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
Z: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
a: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
b: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
c: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
d: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)82,27749
Polymers80,43728
Non-polymers1,84021
Water21612
1
A: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
B: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)5,8333
Polymers5,7462
Non-polymers881
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1140 Å2
ΔGint-43 kcal/mol
Surface area3310 Å2
2
C: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
D: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)5,9214
Polymers5,7462
Non-polymers1752
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1540 Å2
ΔGint-95 kcal/mol
Surface area3130 Å2
3
E: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
F: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)5,8333
Polymers5,7462
Non-polymers881
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1190 Å2
ΔGint-44 kcal/mol
Surface area3310 Å2
4
G: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
H: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)5,9214
Polymers5,7462
Non-polymers1752
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1540 Å2
ΔGint-97 kcal/mol
Surface area3120 Å2
5
I: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
J: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)5,8333
Polymers5,7462
Non-polymers881
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1180 Å2
ΔGint-45 kcal/mol
Surface area3310 Å2
6
K: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
L: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)5,8333
Polymers5,7462
Non-polymers881
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1180 Å2
ΔGint-47 kcal/mol
Surface area3300 Å2
7
M: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
N: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)5,9214
Polymers5,7462
Non-polymers1752
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1530 Å2
ΔGint-96 kcal/mol
Surface area3130 Å2
8
O: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
P: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)5,8333
Polymers5,7462
Non-polymers881
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1170 Å2
ΔGint-45 kcal/mol
Surface area3300 Å2
9
Q: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
R: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)5,9214
Polymers5,7462
Non-polymers1752
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1540 Å2
ΔGint-96 kcal/mol
Surface area3130 Å2
10
S: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
T: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)5,9214
Polymers5,7462
Non-polymers1752
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1550 Å2
ΔGint-98 kcal/mol
Surface area3150 Å2
11
U: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
V: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)5,8333
Polymers5,7462
Non-polymers881
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1140 Å2
ΔGint-43 kcal/mol
Surface area3300 Å2
12
Y: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
Z: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)5,9214
Polymers5,7462
Non-polymers1752
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1520 Å2
ΔGint-96 kcal/mol
Surface area3140 Å2
13
a: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
b: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)5,9214
Polymers5,7462
Non-polymers1752
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1530 Å2
ΔGint-97 kcal/mol
Surface area3160 Å2
14
c: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
d: RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)5,8333
Polymers5,7462
Non-polymers881
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1160 Å2
ΔGint-47 kcal/mol
Surface area3240 Å2
Unit cell
Length a, b, c (Å)28.102, 90.131, 138.182
Angle α, β, γ (deg.)90.000, 91.394, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z

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Components

#1: RNA chain ...
RNA (5'-R(*AP*UP*GP*UP*GP*GP*CP*AP*U)-3')


Mass: 2872.751 Da / Num. of mol.: 28 / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human)
#2: Chemical...
ChemComp-SR / STRONTIUM ION / Strontium


Mass: 87.620 Da / Num. of mol.: 21 / Source method: obtained synthetically / Formula: Sr / Feature type: SUBJECT OF INVESTIGATION
#3: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 12 / 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: 2.17 Å3/Da / Density % sol: 43.45 %
Crystal growTemperature: 292 K / Method: vapor diffusion, sitting drop
Details: 0.08 M NaCl 0.02 M BaCl2 0.04 M cacodylate sodium 45% MPD 0.012 M spermine

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: BESSY / Beamline: 14.1 / Wavelength: 0.917143 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: May 28, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.917143 Å / Relative weight: 1
ReflectionResolution: 2.46→46.06 Å / Num. obs: 48753 / % possible obs: 99.1 % / Redundancy: 3.5 % / Biso Wilson estimate: 72.73 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.044 / Net I/σ(I): 14.36
Reflection shellResolution: 2.46→2.61 Å / Rmerge(I) obs: 0.893 / Mean I/σ(I) obs: 1.27 / Num. unique obs: 7866 / CC1/2: 0.591

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Processing

Software
NameVersionClassification
PHENIX1.16_3549refinement
XDSdata reduction
XDSdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 8AMG

8amg


Resolution: 2.46→46.05 Å / SU ML: 0.4284 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 32.5653
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2478 3910 8.04 %
Rwork0.1992 44744 -
obs0.2032 48654 98.97 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 96.68 Å2
Refinement stepCycle: LAST / Resolution: 2.46→46.05 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms0 5320 21 12 5353
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0065990
X-RAY DIFFRACTIONf_angle_d1.08489301
X-RAY DIFFRACTIONf_chiral_restr0.0411242
X-RAY DIFFRACTIONf_plane_restr0.0056254
X-RAY DIFFRACTIONf_dihedral_angle_d12.80852942
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.46-2.490.3851420.4041556X-RAY DIFFRACTION96.37
2.49-2.520.40461500.35091657X-RAY DIFFRACTION99.78
2.52-2.560.40891350.34631671X-RAY DIFFRACTION99.72
2.56-2.590.40341340.35941554X-RAY DIFFRACTION99.65
2.59-2.630.33181380.34851571X-RAY DIFFRACTION99.65
2.63-2.670.34111410.33621585X-RAY DIFFRACTION99.54
2.67-2.710.33781430.33981628X-RAY DIFFRACTION99.33
2.71-2.750.40791230.35621613X-RAY DIFFRACTION99.54
2.75-2.80.40411530.37731684X-RAY DIFFRACTION98.98
2.8-2.850.42381280.36061491X-RAY DIFFRACTION97.47
2.85-2.910.47391360.37321580X-RAY DIFFRACTION99.59
2.91-2.970.31851380.31861602X-RAY DIFFRACTION99.66
2.97-3.030.39941560.2951632X-RAY DIFFRACTION99.78
3.03-3.10.33841350.27971661X-RAY DIFFRACTION99.12
3.1-3.180.33951350.26021528X-RAY DIFFRACTION98.46
3.18-3.260.28621350.23821578X-RAY DIFFRACTION98.17
3.26-3.360.37931430.2441602X-RAY DIFFRACTION98.31
3.36-3.470.27911450.25971623X-RAY DIFFRACTION98.72
3.47-3.590.26031340.23981584X-RAY DIFFRACTION98.51
3.59-3.740.27651370.22671578X-RAY DIFFRACTION99.48
3.74-3.910.23641570.20541607X-RAY DIFFRACTION99.05
3.91-4.110.21431310.17931630X-RAY DIFFRACTION99.89
4.11-4.370.23741370.16781544X-RAY DIFFRACTION99.53
4.37-4.710.19841570.17381629X-RAY DIFFRACTION97.7
4.71-5.180.19861280.15851570X-RAY DIFFRACTION99.3
5.18-5.930.18211460.13161625X-RAY DIFFRACTION99.61
5.93-7.460.17391400.13421571X-RAY DIFFRACTION98.39
7.46-46.050.14291330.09471590X-RAY DIFFRACTION97.79
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)
16.76250674693-3.16405906438-3.009902236663.521841886683.395337146065.358254904270.3678230702380.7493972215750.906860715489-0.4207253897260.0222391379063-0.514481693164-0.603673772774-0.0993801065082-0.318590949370.507295456506-6.45350570065E-50.02039980476190.6594816808310.0726505667770.75613042741459.56376046244.5549955664231.9913895416
22.7599084361-0.829479271462-0.9089783240625.771216704482.1902309083.6106591325-0.186191999730.1521071396510.6773595066070.3388882340440.2531286828380.08790824903680.2595854354980.250410321722-0.1080072630410.4593691345410.0279142796624-0.03081109391730.6237103150520.04835060642930.72973629477657.19326047741.6343442980436.1329524141
34.330037951471.54178118379-0.7829073773078.86028042831-0.7431023560748.60415133531-0.2365723688640.444091417162-0.139541601213-1.742829215190.590124548729-1.03694626941-0.220541776542-1.07630854557-0.1044509073880.903529765596-0.03095459913160.08333035677520.435760451026-0.05813576023750.65752760321544.3714279193-17.790727533651.0652927668
44.170752492130.458622745042-2.778505563178.595777693854.298564844985.579489757890.551118907857-0.0774151157857-0.28389413317-1.19822826004-0.142425277862-1.52483122964-1.488250936190.340680353694-0.1929147142420.8091827004160.007868725397870.1018695062390.477747292383-0.03468817356710.73766417369247.4201361387-17.446175215355.374411145
50.785728604931.61509159760.4269443996929.28363037719-3.395003427332.87283993545-0.534178255133-0.150451710176-1.02502631899-0.09719576558140.6315219978810.6531775337130.445296605352-0.194666796317-0.0603980014680.9261743519450.06254687759630.2506488857360.6260102692210.040159001640.71408616809134.1460546287-20.922531880332.2382627393
61.72684022321-1.585985923412.176647367994.821071388-6.472940380028.28749784467-0.47460388155-0.22268954099-0.3406444566041.435330633570.7121443231070.473778697608-0.538833444069-0.25242377489-0.3013233248021.004340051730.01338007884640.1756568638290.4960279546380.01126744820.55146535941335.3568083484-19.515369766537.4241415619
79.497456480142.719788563820.7266039080728.929251241972.175609661456.729482429240.559486248569-0.344202978770.538920543437-0.157356883839-0.594722204831.13860210631-0.215124865601-0.8065634200350.08746548126140.5617073678260.04973930386610.0285608707510.566224460937-0.1566458030290.59147509368945.995034784922.344707425948.6280609256
84.95566447696-0.7750874252090.5710578700243.58061780239-3.65778552444.858739714630.121225149920.630700890856-0.425282149707-0.446292775344-0.2443281771880.856490150801-0.734012874233-1.343184955680.1873023362670.5387229920180.1179867434920.007354708940850.813927785501-0.1717944534760.63723209192545.449707526922.318820967143.2716308141
93.274668571563.64509727138-2.194235406159.86686663734-5.809468313984.81526253196-0.0187912419275-0.3222759146820.436972914095-0.1911770863570.4588436265680.102603773617-0.231572950128-0.565833751568-0.340373961130.7558520798070.0926316355925-0.001357538182110.6567471592770.2591249695440.80654326692851.509644388850.511281227347.9158163783
100.2434346054531.22254308686-1.299801987917.26287689686-7.355481777787.15205364777-0.137517755806-0.2240576109580.0740223130922-1.221861690960.8248456765310.3597960668190.64907281086-1.24183817712-0.733099586140.7496783627430.0110146818496-0.003680366120090.8146041135340.2550988251830.70859112966152.093836200548.749478072843.2029675182
118.08704342951-2.337952700511.737053604874.45510899358-0.912327945661.158944346650.4373025622360.0489706810787-1.47205696071-0.548893326586-0.02137816983470.7272695004680.697575863082-0.225133057501-0.4112036794240.622839513345-0.0105859227572-0.1007422107290.6579733788050.06316206598280.78987154652350.349896710425.512851546764.199383649
124.3805572813-1.881181577341.439853565813.34497732505-3.212110884927.14447640032-0.0632635190017-0.541845772213-0.7238895088420.4037090252720.317593971775-0.157388951076-0.133773282755-0.860523276494-0.2195080053070.632563560684-0.0312093917398-0.09649696091150.779627486353-0.01866072535050.71676476547752.623559111726.969838746868.7185392898
131.89739034327-0.929950545845-1.188919691532.080503284721.644424437742.05171876786-0.390143284959-0.1306500763280.03050065516511.053213760830.394279301958-0.465000273610.470757449501-0.7155472274760.1165319679160.853484490374-0.0445509991788-0.03793964626230.620457976418-0.01693352897170.61922879767542.87614816632.1890607449854.4858535277
143.79159072971.05019448731.098175680593.93231216894-0.08654672297886.764144399050.407470843298-0.1063008854980.3216318860420.944063115229-0.410143171546-0.7322904732350.6934301740940.3142441030490.05018733792360.973317523466-0.0653144564569-0.06975300232020.6312772319150.01255802633370.89629882428746.30047717511.4934843519750.9553321996
155.094588326510.871868853789-2.697477878193.619267226851.789100169937.1807015091-0.461900849345-0.5822470310250.1921238425560.5987746909190.8644536388010.8009412309430.7282273504190.462106245685-0.3228846545321.0971260402-0.0595261075898-0.05089265759631.193346792390.2831800102791.126886103343.115717759325.345834140427.792848517
165.586014015661.377035234022.338204451761.601234422090.3668502039665.063364226370.0227173147378-0.8562000596960.3196846852430.1489194185860.3530430359180.251340329194-0.295479692105-0.612877916931-0.3141842624390.88243477867-0.073682893114-0.07414570318671.014955141890.1978899550151.0324183211240.870294183226.63183775322.8584380297
179.163069613362.94246340958-3.494099627461.07236566058-0.8945745983441.888938076890.006912980572391.424611174962.675144495390.4300067529220.367546557665-0.474318074949-0.68545615645-0.272379944005-0.3687899334480.9067607730970.0174673342395-0.0977365594360.7131251015360.1201940762281.0755937334647.895063459649.277174661264.292051846
182.216419946261.4061188972-1.233010416439.015247904045.787637431455.74810051127-0.000447859352328-0.0002255952316431.439350841191.623080588280.1794099572640.5991386499970.4825729256360.392503247253-0.2275659955941.017749781320.106067474340.03040113513390.529258419436-0.02974518013771.067104017445.813745572248.819120938669.4838781449
191.010589825811.48885240616-2.014463365193.90039257635-0.5862766499596.890960879650.5329017207170.8698660343941.406973527130.2719945778120.0494855436808-0.9465351974581.06729461430.11826184697-0.5760224427290.762363509405-0.0319473271474-0.3695924495641.174821668010.5741288274571.464059800764.41898758935.3220322123315.261864118
201.08550240866-2.94209824605-0.3716494431349.14434977179-2.779908688947.70690482989-0.6221276314211.576731244741.05007125463-1.491799493141.3095955746-1.015295141241.70637017727-1.52055589063-0.6217867335230.827858807804-0.07070482659160.0108226620441.143974997670.2109431433780.90754827305565.48699498085.1198037750610.0894098475
211.694363379160.625200834587-0.573685388183.171792012750.6757352199734.57709631883-0.7152902363310.365492400644-1.373984123660.5376191624620.0312242777626-0.2467118348110.917429835906-0.4990197541140.7125334573371.30129734899-0.1358477585260.1194719411120.91010090952-0.3061590060111.397715627157.874147468246.875335872228.482745256
222.59273863432-0.601489958743-0.9736628293435.531721819361.111496539735.44893195631-0.3030911411131.20596763407-1.46490179689-0.3225068714470.4527601711750.7853837784443.031106606750.0257751338816-0.222193581061.67689461471-0.2510341613260.1993259083921.0529116542-0.2623674682091.4443511052160.497999364846.053725267623.8536908329
233.95273648496-1.364932801030.4724783807515.756643726111.061732659832.377053251440.398187216839-0.0782405961307-1.059675703390.327593141180.2040086456860.438354391071.73451909167-0.788399286728-0.700613228311.31583594371-0.0502099820629-0.008152666807341.382561455010.02704340433530.84041714730631.7298695661-21.124864286216.4144795279
245.451203164760.6874905107190.4302278272537.071202214545.896687688168.260024888080.3006488219140.810685535536-1.18883580995-1.80045924888-0.2429003183490.5743541163681.1232190439-0.50353270156-0.1517199396381.41052231353-0.178136101386-0.1960369305021.03838396752-0.1748988444960.80083242349331.0235188197-20.294447818411.3121216072
258.8010889726-2.46785614295.544441077385.469353927852.480285740017.37693213898-0.2958094310872.40490278281-1.34743395729-1.090186474540.9535308754570.391164305987-0.433073631432-0.103648785821-0.5881495009610.778180670352-0.221966585625-0.008473662360061.50945449641-0.2379495597621.0530460773930.105183987126.17954350264.61061463845
263.208799036453.62493813748-4.563302280684.48195584276-5.751100851697.381245871630.3717006380321.32512215532-0.6296466499430.576390406045-0.279447848589-0.75240445743-1.242033574981.896329355050.09937050558741.228586904850.113918162803-0.06128395754761.85307808470.01550195016041.068476440232.746319926827.35803370248.95424017391
275.185373703510.722122983411-1.307521458245.98824708807-3.546298424273.26637818746-0.41990335694-0.91247879970.814873317569-0.380987973610.567268770819-0.9099294974190.07019843115941.06008960463-0.2441036102791.389367374840.04063944582450.1861945146281.398087969-0.1626355551711.3537577946569.96876747547.73302289235.01399029714
283.73882696966-0.302442310315-0.4197231594523.951202175360.2794294585815.60822200685-0.329489192935-0.6061588161690.4952259691111.160578990620.02182555431380.0469843629280.9292069197541.42634168820.2272133070991.3732912380.1020826627530.03603311472872.09670062799-0.393649370631.298877019567.973361566746.51774841269.89371825645
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 9 )
2X-RAY DIFFRACTION2chain 'B' and (resid 1 through 9 )
3X-RAY DIFFRACTION3chain 'C' and (resid 1 through 9 )
4X-RAY DIFFRACTION4chain 'D' and (resid 1 through 9 )
5X-RAY DIFFRACTION5chain 'E' and (resid 1 through 9 )
6X-RAY DIFFRACTION6chain 'F' and (resid 1 through 9 )
7X-RAY DIFFRACTION7chain 'G' and (resid 1 through 9 )
8X-RAY DIFFRACTION8chain 'H' and (resid 1 through 9 )
9X-RAY DIFFRACTION9chain 'I' and (resid 1 through 9 )
10X-RAY DIFFRACTION10chain 'J' and (resid 1 through 9 )
11X-RAY DIFFRACTION11chain 'K' and (resid 1 through 9 )
12X-RAY DIFFRACTION12chain 'L' and (resid 1 through 9 )
13X-RAY DIFFRACTION13chain 'M' and (resid 1 through 9 )
14X-RAY DIFFRACTION14chain 'N' and (resid 1 through 9 )
15X-RAY DIFFRACTION15chain 'O' and (resid 1 through 9 )
16X-RAY DIFFRACTION16chain 'P' and (resid 1 through 9 )
17X-RAY DIFFRACTION17chain 'Q' and (resid 1 through 9 )
18X-RAY DIFFRACTION18chain 'R' and (resid 1 through 9 )
19X-RAY DIFFRACTION19chain 'S' and (resid 1 through 9 )
20X-RAY DIFFRACTION20chain 'T' and (resid 1 through 9 )
21X-RAY DIFFRACTION21chain 'U' and (resid 1 through 9 )
22X-RAY DIFFRACTION22chain 'V' and (resid 1 through 9 )
23X-RAY DIFFRACTION23chain 'Y' and (resid 1 through 9 )
24X-RAY DIFFRACTION24chain 'Z' and (resid 1 through 9 )
25X-RAY DIFFRACTION25chain 'a' and (resid 1 through 9 )
26X-RAY DIFFRACTION26chain 'b' and (resid 1 through 9 )
27X-RAY DIFFRACTION27chain 'c' and (resid 1 through 9 )
28X-RAY DIFFRACTION28chain 'd' and (resid 1 through 9 )

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