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- PDB-6s7m: Structure of parasitic PEX14 in complex with a benzo[b]thiophene-... -

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Basic information

Entry
Database: PDB / ID: 6s7m
TitleStructure of parasitic PEX14 in complex with a benzo[b]thiophene-7-carboxylic acid.
ComponentsPeroxin 14
KeywordsSIGNALING PROTEIN / PEX14 / PPI / PEX14/PEX5 / Trypanosomes / FBDD
Function / homology
Function and homology information


glycosome membrane / protein import into peroxisome matrix, docking / protein targeting to vacuole / glycosome / post-transcriptional regulation of gene expression
Similarity search - Function
Peroxisome membrane anchor protein Pex14p, N-terminal / Peroxisomal membrane protein 14 / Pex14 N-terminal domain / Winged helix-like DNA-binding domain superfamily/Winged helix DNA-binding domain / Arc Repressor Mutant, subunit A / Winged helix-like DNA-binding domain superfamily / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
1-benzothiophene-7-carboxylic acid / DI(HYDROXYETHYL)ETHER / Peroxisomal membrane protein PEX14
Similarity search - Component
Biological speciesTrypanosoma brucei brucei (eukaryote)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.75845964621 Å
AuthorsHassaan, E. / Heine, A. / Klebe, G.
Funding support Germany, 1items
OrganizationGrant numberCountry
European Commission Germany
CitationJournal: To Be Published
Title: Structure of parasitic PEX14 in complex with a benzo[b]thiophene-7-carboxylic acid.
Authors: Hassaan, E. / Heine, A. / Klebe, G.
History
DepositionJul 5, 2019Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jul 15, 2020Provider: repository / Type: Initial release
Revision 1.1May 15, 2024Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_ncs_dom_lim
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Peroxin 14
B: Peroxin 14
C: Peroxin 14
D: Peroxin 14
E: Peroxin 14
F: Peroxin 14
G: Peroxin 14
H: Peroxin 14
hetero molecules


Theoretical massNumber of molelcules
Total (without water)63,89016
Polymers62,6088
Non-polymers1,2818
Water2,720151
1
A: Peroxin 14
hetero molecules


Theoretical massNumber of molelcules
Total (without water)8,1103
Polymers7,8261
Non-polymers2842
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Peroxin 14
hetero molecules


Theoretical massNumber of molelcules
Total (without water)8,0042
Polymers7,8261
Non-polymers1781
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Peroxin 14
hetero molecules


Theoretical massNumber of molelcules
Total (without water)8,0042
Polymers7,8261
Non-polymers1781
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Peroxin 14
hetero molecules


Theoretical massNumber of molelcules
Total (without water)8,1103
Polymers7,8261
Non-polymers2842
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
E: Peroxin 14
hetero molecules


Theoretical massNumber of molelcules
Total (without water)8,1823
Polymers7,8261
Non-polymers3562
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
F: Peroxin 14


Theoretical massNumber of molelcules
Total (without water)7,8261
Polymers7,8261
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
7
G: Peroxin 14


Theoretical massNumber of molelcules
Total (without water)7,8261
Polymers7,8261
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
8
H: Peroxin 14


Theoretical massNumber of molelcules
Total (without water)7,8261
Polymers7,8261
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)79.786, 39.712, 81.100
Angle α, β, γ (deg.)90.000, 90.082, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
41
51
61
71
81

NCS domain segments:

Ens-ID: 1

Dom-IDComponent-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11ARGARGVALVAL(chain A and ((resid 7 and (name N or name...AA7 - 119 - 13
12ASNASNSERSER(chain A and ((resid 7 and (name N or name...AA13 - 2915 - 31
13LYSLYSILEILE(chain A and ((resid 7 and (name N or name...AA31 - 4533 - 47
14GLUGLUPHEPHE(chain A and ((resid 7 and (name N or name...AA47 - 4949 - 51
15LYSLYSASNASN(chain A and ((resid 7 and (name N or name...AA51 - 5953 - 61
16ILEILEILEILE(chain A and ((resid 7 and (name N or name...AA6163
17ILEILEILEILE(chain A and ((resid 7 and (name N or name...AA6466
28ARGARGVALVAL(chain B and ((resid 7 and (name N or name...BB7 - 119 - 13
29ASNASNSERSER(chain B and ((resid 7 and (name N or name...BB13 - 2915 - 31
210LYSLYSILEILE(chain B and ((resid 7 and (name N or name...BB31 - 4533 - 47
211GLUGLUPHEPHE(chain B and ((resid 7 and (name N or name...BB47 - 4949 - 51
212LYSLYSASNASN(chain B and ((resid 7 and (name N or name...BB51 - 5953 - 61
213ILEILEILEILE(chain B and ((resid 7 and (name N or name...BB6163
214ILEILEILEILE(chain B and ((resid 7 and (name N or name...BB6466
315ARGARGVALVAL(chain C and ((resid 7 and (name N or name...CC7 - 119 - 13
316ASNASNSERSER(chain C and ((resid 7 and (name N or name...CC13 - 2915 - 31
317LYSLYSILEILE(chain C and ((resid 7 and (name N or name...CC31 - 4533 - 47
318GLUGLUPHEPHE(chain C and ((resid 7 and (name N or name...CC47 - 4949 - 51
319LYSLYSASNASN(chain C and ((resid 7 and (name N or name...CC51 - 5953 - 61
360ILEILEILEILE(chain C and ((resid 7 and (name N or name...CC6163
320ILEILEILEILE(chain C and ((resid 7 and (name N or name...CC6466
421ARGARGVALVAL(chain D and ((resid 7 and (name N or name...DD7 - 119 - 13
422ASNASNSERSER(chain D and ((resid 7 and (name N or name...DD13 - 2915 - 31
423LYSLYSILEILE(chain D and ((resid 7 and (name N or name...DD31 - 4533 - 47
424GLUGLUPHEPHE(chain D and ((resid 7 and (name N or name...DD47 - 4949 - 51
425LYSLYSASNASN(chain D and ((resid 7 and (name N or name...DD51 - 5953 - 61
426ILEILEILEILE(chain D and ((resid 7 and (name N or name...DD6163
427ILEILEILEILE(chain D and ((resid 7 and (name N or name...DD6466
528ARGARGVALVAL(chain E and ((resid 7 and (name N or name...EE7 - 119 - 13
529ASNASNSERSER(chain E and ((resid 7 and (name N or name...EE13 - 2915 - 31
530LYSLYSILEILE(chain E and ((resid 7 and (name N or name...EE31 - 4533 - 47
531GLUGLUPHEPHE(chain E and ((resid 7 and (name N or name...EE47 - 4949 - 51
532LYSLYSASNASN(chain E and ((resid 7 and (name N or name...EE51 - 5953 - 61
533ILEILEILEILE(chain E and ((resid 7 and (name N or name...EE6163
534ILEILEILEILE(chain E and ((resid 7 and (name N or name...EE6466
635ARGARGVALVAL(chain F and (resseq 7:11 or resseq 13:14 or (resid...FF7 - 119 - 13
636ASNASNSERSER(chain F and (resseq 7:11 or resseq 13:14 or (resid...FF13 - 2915 - 31
637LYSLYSILEILE(chain F and (resseq 7:11 or resseq 13:14 or (resid...FF31 - 4533 - 47
638GLUGLUPHEPHE(chain F and (resseq 7:11 or resseq 13:14 or (resid...FF47 - 4949 - 51
639LYSLYSASNASN(chain F and (resseq 7:11 or resseq 13:14 or (resid...FF51 - 5953 - 61
640ILEILEILEILE(chain F and (resseq 7:11 or resseq 13:14 or (resid...FF6163
641ILEILEILEILE(chain F and (resseq 7:11 or resseq 13:14 or (resid...FF6466
742ARGARGVALVAL(chain G and (resseq 7 or (resid 8 and (name...GG7 - 119 - 13
743ASNASNSERSER(chain G and (resseq 7 or (resid 8 and (name...GG13 - 2915 - 31
744LYSLYSILEILE(chain G and (resseq 7 or (resid 8 and (name...GG31 - 4533 - 47
745GLUGLUPHEPHE(chain G and (resseq 7 or (resid 8 and (name...GG47 - 4949 - 51
746LYSLYSASNASN(chain G and (resseq 7 or (resid 8 and (name...GG51 - 5953 - 61
747ILEILEILEILE(chain G and (resseq 7 or (resid 8 and (name...GG6163
748ILEILEILEILE(chain G and (resseq 7 or (resid 8 and (name...GG6466
849ARGARGVALVAL(chain H and ((resid 7 and (name N or name...HH7 - 119 - 13
850ASNASNSERSER(chain H and ((resid 7 and (name N or name...HH13 - 2915 - 31
851LYSLYSILEILE(chain H and ((resid 7 and (name N or name...HH31 - 4533 - 47
852GLUGLUPHEPHE(chain H and ((resid 7 and (name N or name...HH47 - 4949 - 51
853LYSLYSASNASN(chain H and ((resid 7 and (name N or name...HH51 - 5953 - 61
854ILEILEILEILE(chain H and ((resid 7 and (name N or name...HH6163
855ILEILEILEILE(chain H and ((resid 7 and (name N or name...HH6466

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Components

#1: Protein
Peroxin 14


Mass: 7826.022 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Trypanosoma brucei brucei (eukaryote) / Gene: PEX14 / Production host: Escherichia coli (E. coli) / References: UniProt: Q8IEW2
#2: Chemical
ChemComp-KZ2 / 1-benzothiophene-7-carboxylic acid


Mass: 178.208 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C9H6O2S / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical ChemComp-PEG / DI(HYDROXYETHYL)ETHER


Mass: 106.120 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C4H10O3
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 151 / 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: 2.07 Å3/Da / Density % sol: 40.47 %
Crystal growTemperature: 291 K / Method: vapor diffusion, sitting drop
Details: 0.17 M ammonium acetate, 0.085 M sodium citrate pH 5.6, 25.5% PEG4000, 15% glycerol

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: BESSY / Beamline: 14.1 / Wavelength: 0.9184 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jun 22, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9184 Å / Relative weight: 1
ReflectionResolution: 1.758→39.893 Å / Num. obs: 49925 / % possible obs: 97.6 % / Redundancy: 3.7 % / Biso Wilson estimate: 23.026260966 Å2 / CC1/2: 0.99 / Rsym value: 0.05 / Net I/σ(I): 14.68
Reflection shellResolution: 1.758→1.767 Å / Num. unique obs: 7928

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Processing

Software
NameVersionClassification
PHENIX1.10.1_2155refinement
PHASERphasing
Cootmodel building
XDSdata scaling
XDSdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.75845964621→39.89 Å / SU ML: 0.241096427044 / Cross valid method: FREE R-VALUE / σ(F): 1.3588830167 / Phase error: 28.3646510532
RfactorNum. reflection% reflection
Rfree0.26712042883 2495 5.00531626778 %
Rwork0.230474731299 --
obs0.232337321952 49847 97.4506852261 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 26.3968381408 Å2
Refinement stepCycle: LAST / Resolution: 1.75845964621→39.89 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3918 0 86 151 4155
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.006688417221394216
X-RAY DIFFRACTIONf_angle_d0.7355721838155709
X-RAY DIFFRACTIONf_chiral_restr0.0426568661816668
X-RAY DIFFRACTIONf_plane_restr0.0048592097099796
X-RAY DIFFRACTIONf_dihedral_angle_d14.35006301182626
LS refinement shell

Refine-ID: X-RAY DIFFRACTION

Resolution (Å)Highest resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection Rwork% reflection obs (%)
1.7585-1.79230.3409157073391330.283178642673253894.7835344216
1.7923-1.82890.3445959248691390.259210738141261897.1801198449
1.8289-1.86860.2780379000121360.246421570367258797.5985663082
1.8686-1.91210.2975234542341380.242444336803262898.0155917789
1.9121-1.95990.2563672225891380.230052478936260997.5497159091
1.9599-2.01290.320005081571360.224369389741258996.0183227625
2.0129-2.07210.2499294405871380.215464822365261298.0741797432
2.0721-2.1390.253170793661370.207543773442261597.2781901732
2.139-2.21550.2554307636091390.210509971975263198.2966643009
2.2155-2.30420.2744221835291370.21417772652260897.5479744136
2.3042-2.4090.2434192591271400.214001308885265098.1703026038
2.409-2.5360.286978677571380.221164079447262897.3943661972
2.536-2.69480.2371184588741370.215966881696258896.1877867984
2.6948-2.90290.2107407777261390.237783954064263097.6031018682
2.9029-3.19490.2766131759431410.246467889681268799.1584852735
3.1949-3.65690.2459225828791430.222865876554270598.3425414365
3.6569-4.60620.2580277335561400.212522621242265297.4860335196
4.60620.3119836952891460.268759337559277797.4658219406
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)
10.0617838950020.0113233628733-0.03722589478950.05011586809240.02980346365310.02594825282390.248267793374-0.0653244389367-0.0224778281488-0.117742247958-0.2045952267870.0819581533225-0.0730216882837-0.402882146570.001859478136430.232986449214-0.00981335994975-0.06329093288970.2584113435920.00139675771640.249784164329108.1028505580.538291138415109.23424164
2-0.00152806571996-0.0180568793250.001198012738150.0132694757332-0.04429984542360.0382560704540.1020693877390.05625354624040.142190502943-0.0683892939728-0.059876444625-0.138701646877-0.183693606535-0.04557431594440.0001525659552490.2023976149440.03212275146750.02243073319580.1903091089060.01865535434120.189331292794110.53294205110.5413038564115.01524476
30.02965085864160.008991682789510.003804337221470.00541615526356-0.004959665436870.00646336115125-0.08993758394210.0111145434940.0426088810050.00598966721956-0.117375709446-0.0527731357265-0.02749805143380.06942248988514.40185371419E-50.2848721393610.0499276069756-0.07345248317970.3760996851590.06150557041760.291782963398109.73744578616.9611211991108.010225463
40.0124076740041-0.00626598371103-0.01027703091060.007479667780680.002294419741090.00419068954167-0.00975455704586-0.0490716160160.0995820382433-0.06876470482160.166946986103-0.0794203275802-0.06599362442750.1465188570614.35404117682E-50.255530972825-0.003557439652390.03713951093810.171454980685-0.01898553959330.220987097497120.99646253113.8157995105111.811204487
50.0717459270225-0.03264788852910.05724216386550.0987945054620.07400239257870.09447607425650.07052446747720.0302118259354-0.01656716520840.0432876885201-0.07766332802640.0415587567356-0.004076399263140.0668161557510.0001897801527030.1427846111030.00297270932709-0.02205987020260.1041739621340.00226587506090.19021229530190.381649681621.9682182454129.644892607
60.0326788627578-0.0485897556796-0.0695181229710.08647861109410.1274785331090.289777619028-0.1383322934720.0161626247392-0.183812260625-0.03005434341540.0668451571872-0.00982083423216-0.0662527412801-0.0849147959881-0.1482378429530.1543573021880.0384630274221-0.01841922374720.0910852197679-0.01715756852670.1395756279483.800811102229.041425971133.676140937
70.05906744051450.0367539593446-0.08257733934290.1058646097680.08539276318010.047365646539-0.165869997836-0.0765265121523-0.04299378022830.05603810911850.122595152556-0.02987587499020.206249629615-0.004967318320160.0003862877175250.1833444708060.0334222339189-0.008157454807980.158219985951-0.006444289161440.195020973028116.39801942310.8600681209134.090253564
80.000537185679069-0.0205402266325-0.0241098218260.0144697553688-0.03419918732420.1302391283430.0142223118162-0.04307642977450.0291245185679-0.132075240169-0.0927861327132-0.05328974056050.0237660857722-0.147906508407-0.001462507054030.1272879979870.04063947443240.005068159267850.161619058914-0.005155030020140.162928440827109.6385427816.3569716751129.49252419
90.0576209543523-0.0128704106730.03891705700310.0122367639340.01619060521130.0513956116102-0.0550357618497-0.06610731121770.0460718228775-0.007184661097130.06836980094180.006146115693280.293152547952-0.1014733504350.001173710508080.21056472969-0.0111919429443-0.02096972010880.1472235337560.02221509805480.22514367090376.171432618127.9681329435114.641601292
100.0634944643468-0.04589927067740.07633683108030.0569339967465-0.06383139800090.118607800624-0.1663844037320.0623182528562-0.235082655836-0.03783665648660.0378809117245-0.04681954447170.06857686659570.199804186395-0.03384851323950.2115121523040.06799997005830.02495262752890.166971695614-0.001212620560760.20123703296588.373429963628.4732801457103.469464196
110.2465935112420.06120936588050.03042896388880.0326598534082-0.0189128929310.1258570204250.146082072717-0.1971766017410.03188308859420.062680254685-0.177701096978-0.0914112179988-0.174651432313-0.0464835862514-0.03193468490730.1318069261-0.00424601898783-0.0181981379160.06319089559330.007478824606040.13663858028487.925123808429.6871184018114.945792978
120.00613484059390.00264315395658-0.002321184137180.00287881997997-0.00432743141920.0004278437274760.00121342912908-0.0628721229384-0.213056891080.1825004104820.146265918807-0.146273810528-0.03641986004590.128945227988-0.0002089719407020.1722120667520.0141126621174-0.01846331804020.1866037290640.01784504789720.25297592673591.342161062539.4925665376110.952345951
130.0459924053819-0.0331856247042-0.1764951991230.01235736192640.08046508224010.5745959717050.0302616662537-0.4421304072730.00118920040730.005503798085190.03890901487950.0899145612452-0.04939080883370.617438642525-0.03659967240820.136079416518-0.0197751215894-0.005749995193820.299675784488-0.06619696929020.221486781279110.48009210423.9989329799149.113753955
140.334120904837-0.0372799224664-0.07462187852660.0348844614655-0.001485434405180.01708790399970.0339650788407-0.01197187867040.0704619306880.02479680269330.00651094589798-0.07281286612010.06979706586670.1179452900430.03974621179830.5996860311830.361905294817-0.1181239087850.594192877071-0.07742683468020.211970289675117.1916883329.77282785656161.267900055
150.06049069404910.0606793444809-0.03881571521510.0664186281954-0.01472749959680.147605336243-0.158785515746-0.0493731045728-0.02592034453130.1397188446630.149795954281-0.01743691448530.368200894390.2167413711560.01216628759110.2037744645830.0874983235501-0.01088020698610.296695740053-0.01086730286920.109351861341107.47557840814.7025133481153.325834506
160.02076026326660.01143449279720.001879151363020.0012808833560.00141817524156-0.000121728161548-0.01871905926980.007390624014210.00462767630390.07193701845990.0442434496789-0.05239935702390.09676952491580.0522731072512-1.74222533464E-50.2042446566520.02404609518510.05291257922280.279049313833-0.02315819558170.265982312657111.3750653917.04038607298148.480686536
170.1408889849840.1087695083810.06350252406910.1002297731460.05466620676440.06679498226550.06625796964250.0549915257135-0.2420503442810.06641467473790.077589196369-0.08811575326260.154575830292-0.003062817124940.02438224659180.2275387660380.1005927716920.02446859014890.2405816907050.065247980360.19592544636899.99895903618.473019545152.11640377
180.300203949942-0.224588956558-0.168013497610.1791874516430.1400861746530.118786358768-0.06227127023910.112948597641-0.02404334651380.0852761170538-0.03494089261620.0692807635392-0.102377508902-0.189299104556-0.06787067610170.4350116683880.23835176230.03829149584850.5090893054340.06247995781630.19521584349284.738872019737.139816164790.9949252755
190.000628946026347-0.00136042729704-0.0009777266057140.0008309865674510.001474239539920.0009537870430720.0983568130890.02905222966870.00296591759548-0.06585996499430.0688957108171-0.1259067425880.0582869796681-0.00518492089732-0.0001088589009180.517284069876-0.153957652405-0.07674975496810.708636601366-0.04151551138260.23072921450981.759293286826.129873992881.7148625123
200.0719873158772-0.06632169517880.04016803790640.0739975694352-0.03816239394730.0615854334787-0.107404438942-0.229536623606-0.198536623908-0.0872851515419-0.02398696680850.118177244821-0.00476496333674-0.0622591769125-0.1277633280470.379888209570.1624348173240.03702354194440.4040995951480.224192575054-0.70592595439591.248990145132.177147598489.610205812
210.0428819082316-0.01152147773450.00155962740046-3.89720853219E-50.000148218158401-0.001557313540970.00897070980907-0.0123094803947-0.02148596718880.05202847809620.06576928302060.036054649266-0.00678623875855-0.02757365979610.0001995709808870.3408882399380.02454589566030.02696428209220.3699692754540.003024183479390.18278708938488.709891236724.585186931294.7005893022
220.00106710967862-0.000847268807165-3.01203513551E-50.00475104152477-0.001338083974870.000117063581530.0726715881831-0.0240031285132-0.0172737521090.0631847326103-0.198904257886-0.01482359136130.07658954210630.0564268224774-8.28097680038E-50.2299851052120.0461189046383-0.04897768829390.5632545758390.03955422656260.26076152363199.437472047927.329645246490.456132741
23-0.000554682121197-0.004883707991890.002204155228950.0128301982451-0.004121595044570.003654763820360.229266760211-0.05048425322540.245155175720.09749563272980.03882172531610.0773333707109-0.2593195460090.09257442306910.0006272487934120.4055077655240.04999836063920.006695349809140.332882568621-0.03067337864050.2040706906101.88128287715.14356698491.1839729218
240.07065582229110.0472275909145-0.02020694899720.0481522595992-0.0123210794250.0282168342815-0.141117290506-0.1023935120140.05393967633330.142682329636-0.0791934963887-0.146859990195-0.247695308606-0.0330485294093-0.001691674166840.380463776658-0.00464715251489-0.04123462187230.397098884331-0.006544114820760.180782840861109.6468439812.897790647699.2226540043
250.395340209628-0.399151457734-0.1550619403340.3947632098610.1491369898720.06110669770260.1674830135080.02022202553440.164503260237-0.195130178619-0.0782436497863-0.254703917683-0.07829291145530.006036736790050.02290431831170.4012135081250.0269687466112-0.03081479528110.365304152364-0.01738064235240.122841220387105.866299899.6670347626289.0675343542
260.02762103759290.01810187806850.00531985908850.0931718814257-0.031034242990.0138834759478-0.019659374189-0.00587121859308-0.0784257347103-0.037135648491-0.0284320638298-0.032747740705-0.05254680788710.1168567389710.02516173732290.4342603767460.1273861467450.105501944270.6265025465160.2374285887660.267577472334114.6220997512.566435116287.5852388871
270.05155977413650.00195162840043-0.01741203136780.00115040941095-0.009827235524550.0428794344476-0.10109114124-0.0395484519442-0.021384872029-0.0213918375329-0.0118132461228-0.08444289436880.1194477401430.0108692281259-0.00797917391780.5512811867850.210798042752-0.002736153731690.3148013365280.0216161137920.104522156654113.2397515481.5916484703691.7193919745
280.2359587096060.312427296321-0.2269304090690.426837885468-0.2801204899840.215867445270.007931323475790.04918567343430.333442502003-0.1568234141050.1847580708140.0596762297618-0.36830467218-0.07192119652880.1470413700480.2393432653970.04037222772010.0346182207430.0834403052969-0.1028358072230.12101228629599.723237390232.0380164374154.187434811
29-0.00278308359397-0.001415130888690.0002290899404510.00110619395536-0.000563184957349-0.002994046117270.006431787680250.00893840645633-0.006063329915720.05616306036680.02904500950140.0963548549659-0.1899786367170.0801819145055-0.0002247493793090.2593493092040.0334565894029-0.04078703075720.174810575036-0.0007614550515980.15965575799384.111818024235.1479139814142.394030981
300.03864188058250.0218364576070.0410902274692-0.003212031173490.03295812423190.0397702001685-0.00594818507311-0.232037690806-0.1024415802890.120230287411-0.0196648454690.07301660749910.0981030963782-0.07258442319593.0629588847E-50.143081560978-0.0289842315147-0.00455959587980.2123162453030.01203522176590.15143969474490.255422626725.332264116151.464616633
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 0 through 19 )
2X-RAY DIFFRACTION2chain 'A' and (resid 20 through 51 )
3X-RAY DIFFRACTION3chain 'A' and (resid 52 through 57 )
4X-RAY DIFFRACTION4chain 'A' and (resid 58 through 66 )
5X-RAY DIFFRACTION5chain 'B' and (resid -1 through 38 )
6X-RAY DIFFRACTION6chain 'B' and (resid 39 through 66 )
7X-RAY DIFFRACTION7chain 'C' and (resid 0 through 38 )
8X-RAY DIFFRACTION8chain 'C' and (resid 39 through 66 )
9X-RAY DIFFRACTION9chain 'D' and (resid -1 through 19 )
10X-RAY DIFFRACTION10chain 'D' and (resid 20 through 38 )
11X-RAY DIFFRACTION11chain 'D' and (resid 39 through 57 )
12X-RAY DIFFRACTION12chain 'D' and (resid 58 through 66 )
13X-RAY DIFFRACTION13chain 'E' and (resid 0 through 19 )
14X-RAY DIFFRACTION14chain 'E' and (resid 20 through 27 )
15X-RAY DIFFRACTION15chain 'E' and (resid 28 through 51 )
16X-RAY DIFFRACTION16chain 'E' and (resid 52 through 57 )
17X-RAY DIFFRACTION17chain 'E' and (resid 58 through 66 )
18X-RAY DIFFRACTION18chain 'F' and (resid 6 through 19 )
19X-RAY DIFFRACTION19chain 'F' and (resid 20 through 27 )
20X-RAY DIFFRACTION20chain 'F' and (resid 28 through 51 )
21X-RAY DIFFRACTION21chain 'F' and (resid 52 through 57 )
22X-RAY DIFFRACTION22chain 'F' and (resid 58 through 66 )
23X-RAY DIFFRACTION23chain 'G' and (resid 7 through 19 )
24X-RAY DIFFRACTION24chain 'G' and (resid 20 through 37 )
25X-RAY DIFFRACTION25chain 'G' and (resid 38 through 51 )
26X-RAY DIFFRACTION26chain 'G' and (resid 52 through 57 )
27X-RAY DIFFRACTION27chain 'G' and (resid 58 through 66 )
28X-RAY DIFFRACTION28chain 'H' and (resid 1 through 19 )
29X-RAY DIFFRACTION29chain 'H' and (resid 20 through 27 )
30X-RAY DIFFRACTION30chain 'H' and (resid 28 through 66 )

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