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- PDB-6i4g: Crystal Structure of Plasmodium falciparum actin I (H74Q) in the ... -

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Basic information

Entry
Database: PDB / ID: 6i4g
TitleCrystal Structure of Plasmodium falciparum actin I (H74Q) in the Mg-K-ATP state
Components
  • Actin-1
  • Gelsolin
KeywordsCONTRACTILE PROTEIN / hydrolase / filamentous / glideosome / cytoskeleton
Function / homology
Function and homology information


glial filament / plastid inheritance / schizogony / apical ectoplasmic specialization / basal ectoplasmic specialization / Platelet degranulation / Caspase-mediated cleavage of cytoskeletal proteins / actin polymerization-dependent cell-to-cell migration in host / HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand / striated muscle atrophy ...glial filament / plastid inheritance / schizogony / apical ectoplasmic specialization / basal ectoplasmic specialization / Platelet degranulation / Caspase-mediated cleavage of cytoskeletal proteins / actin polymerization-dependent cell-to-cell migration in host / HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand / striated muscle atrophy / regulation of establishment of T cell polarity / regulation of plasma membrane raft polarization / regulation of receptor clustering / renal protein absorption / positive regulation of keratinocyte apoptotic process / positive regulation of protein processing in phagocytic vesicle / positive regulation of actin nucleation / phosphatidylinositol 3-kinase catalytic subunit binding / Neutrophil degranulation / actin cap / sequestering of actin monomers / regulation of podosome assembly / myosin II binding / negative regulation of viral entry into host cell / actin filament severing / entry into host cell by a symbiont-containing vacuole / actin filament capping / barbed-end actin filament capping / actin polymerization or depolymerization / actin filament depolymerization / cell projection assembly / cardiac muscle cell contraction / podosome / positive regulation of p38MAPK cascade / relaxation of cardiac muscle / phagocytosis, engulfment / cortical actin cytoskeleton / positive regulation of cardiac muscle hypertrophy / hepatocyte apoptotic process / cilium assembly / sarcoplasm / phagocytic vesicle / vesicle-mediated transport / cytoskeleton organization / ruffle / cellular response to cadmium ion / phosphatidylinositol-4,5-bisphosphate binding / actin filament polymerization / response to muscle stretch / Neutrophil degranulation / central nervous system development / actin filament organization / actin filament / Hydrolases; Acting on acid anhydrides; Acting on acid anhydrides to facilitate cellular and subcellular movement / protein destabilization / structural constituent of cytoskeleton / cellular response to type II interferon / actin filament binding / actin cytoskeleton / lamellipodium / myelin sheath / actin binding / actin cytoskeleton organization / amyloid fibril formation / calcium ion binding / positive regulation of gene expression / perinuclear region of cytoplasm / ATP hydrolysis activity / protein-containing complex / extracellular space / extracellular region / ATP binding / nucleus / plasma membrane / cytosol / cytoplasm
Similarity search - Function
Villin/Gelsolin / Gelsolin homology domain / Severin / Severin / Gelsolin-like domain / Gelsolin repeat / ADF-H/Gelsolin-like domain superfamily / ATPase, substrate binding domain, subdomain 4 / Actin; Chain A, domain 4 / ATPase, nucleotide binding domain ...Villin/Gelsolin / Gelsolin homology domain / Severin / Severin / Gelsolin-like domain / Gelsolin repeat / ADF-H/Gelsolin-like domain superfamily / ATPase, substrate binding domain, subdomain 4 / Actin; Chain A, domain 4 / ATPase, nucleotide binding domain / Actins signature 1. / Actin, conserved site / Actins signature 2. / Actin/actin-like conserved site / Actins and actin-related proteins signature. / Actin / Actin family / Actin / ATPase, nucleotide binding domain / Nucleotidyltransferase; domain 5 / Alpha-Beta Complex / 2-Layer Sandwich / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
ADENOSINE-5'-TRIPHOSPHATE / BETA-MERCAPTOETHANOL / : / THIOCYANATE ION / Gelsolin / Actin-1
Similarity search - Component
Biological speciesPlasmodium falciparum (malaria parasite P. falciparum)
Mus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2 Å
AuthorsKumpula, E.-P. / Lopez, A.J. / Tajedin, L. / Han, H. / Kursula, I.
Funding support Finland, Norway, 3items
OrganizationGrant numberCountry
Academy of Finland Finland
Sigrid Juselius Foundation Finland
Research Council of Norway Norway
CitationJournal: Plos Biol. / Year: 2019
Title: Atomic view into Plasmodium actin polymerization, ATP hydrolysis, and fragmentation.
Authors: Kumpula, E.P. / Lopez, A.J. / Tajedin, L. / Han, H. / Kursula, I.
History
DepositionNov 9, 2018Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jun 26, 2019Provider: repository / Type: Initial release
Revision 1.1Jan 24, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Actin-1
B: Actin-1
G: Gelsolin
H: Gelsolin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)114,09318
Polymers112,4994
Non-polymers1,59414
Water7,188399
1
A: Actin-1
H: Gelsolin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)56,9788
Polymers56,2502
Non-polymers7296
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3720 Å2
ΔGint-47 kcal/mol
Surface area20780 Å2
MethodPISA
2
B: Actin-1
G: Gelsolin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)57,11510
Polymers56,2502
Non-polymers8658
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4150 Å2
ΔGint-49 kcal/mol
Surface area20660 Å2
MethodPISA
Unit cell
Length a, b, c (Å)68.610, 110.620, 138.830
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
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
12
22

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
111(chain 'A' and (resid 8 through 28 or resid 31...A8 - 28
121(chain 'A' and (resid 8 through 28 or resid 31...A31 - 36
131(chain 'A' and (resid 8 through 28 or resid 31...A39
141(chain 'A' and (resid 8 through 28 or resid 31...A53 - 57
1401(chain 'A' and (resid 8 through 28 or resid 31...A59 - 63
151(chain 'A' and (resid 8 through 28 or resid 31...A66 - 95
161(chain 'A' and (resid 8 through 28 or resid 31...A97 - 116
171(chain 'A' and (resid 8 through 28 or resid 31...A118 - 153
181(chain 'A' and (resid 8 through 28 or resid 31...A156 - 206
191(chain 'A' and (resid 8 through 28 or resid 31...A208 - 239
1101(chain 'A' and (resid 8 through 28 or resid 31...A241 - 250
1111(chain 'A' and (resid 8 through 28 or resid 31...A252 - 281
1391(chain 'A' and (resid 8 through 28 or resid 31...A283 - 323
1121(chain 'A' and (resid 8 through 28 or resid 31...A326 - 334
1131(chain 'A' and (resid 8 through 28 or resid 31...A336 - 338
1141(chain 'A' and (resid 8 through 28 or resid 31...A340 - 359
1151(chain 'A' and (resid 8 through 28 or resid 31...A361 - 373
2161(chain 'B' and (resid 8 through 28 or resid 31...B8 - 28
2171(chain 'B' and (resid 8 through 28 or resid 31...B31 - 36
2181(chain 'B' and (resid 8 through 28 or resid 31...B39
2191(chain 'B' and (resid 8 through 28 or resid 31...B53 - 57
2201(chain 'B' and (resid 8 through 28 or resid 31...B59 - 63
2211(chain 'B' and (resid 8 through 28 or resid 31...B66 - 95
2221(chain 'B' and (resid 8 through 28 or resid 31...B97 - 116
2231(chain 'B' and (resid 8 through 28 or resid 31...B118 - 153
2241(chain 'B' and (resid 8 through 28 or resid 31...B156 - 206
2251(chain 'B' and (resid 8 through 28 or resid 31...B208 - 239
2261(chain 'B' and (resid 8 through 28 or resid 31...B241 - 250
2271(chain 'B' and (resid 8 through 28 or resid 31...B252 - 281
2281(chain 'B' and (resid 8 through 28 or resid 31...B283 - 323
2291(chain 'B' and (resid 8 through 28 or resid 31...B326 - 334
2301(chain 'B' and (resid 8 through 28 or resid 31...B336 - 338
2311(chain 'B' and (resid 8 through 28 or resid 31...B340 - 359
2321(chain 'B' and (resid 8 through 28 or resid 31...B361 - 373
1332(chain 'G' and (resid 26 through 146 or resid 148 through 149))G26 - 75
1342(chain 'G' and (resid 26 through 146 or resid 148 through 149))G79 - 145
1352(chain 'G' and (resid 26 through 146 or resid 148 through 149))G148 - 149
2362(chain 'H' and (resid 26 through 75 or resid 79 through 146 or resid 148 through 149))H26 - 75
2372(chain 'H' and (resid 26 through 75 or resid 79 through 146 or resid 148 through 149))H79 - 145
2382(chain 'H' and (resid 26 through 75 or resid 79 through 146 or resid 148 through 149))H148 - 149

NCS ensembles :
ID
1
2

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Components

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Protein , 2 types, 4 molecules ABGH

#1: Protein Actin-1 / / Actin I


Mass: 42037.656 Da / Num. of mol.: 2 / Mutation: H74Q
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Plasmodium falciparum (malaria parasite P. falciparum)
Gene: PFL2215w / Production host: Spodoptera frugiperda (fall armyworm) / References: UniProt: Q8I4X0
#2: Protein Gelsolin / / Actin-depolymerizing factor / ADF / Brevin


Mass: 14211.929 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Gene: Gsn, Gsb / Production host: Escherichia coli (E. coli) / References: UniProt: P13020

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Non-polymers , 7 types, 413 molecules

#3: Chemical ChemComp-ATP / ADENOSINE-5'-TRIPHOSPHATE / Adenosine triphosphate


Mass: 507.181 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C10H16N5O13P3 / Comment: ATP, energy-carrying molecule*YM
#4: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#5: Chemical ChemComp-K / POTASSIUM ION


Mass: 39.098 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: K
#6: Chemical ChemComp-BME / BETA-MERCAPTOETHANOL / 2-Mercaptoethanol


Mass: 78.133 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C2H6OS
#7: Chemical
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Ca
#8: Chemical ChemComp-SCN / THIOCYANATE ION / Thiocyanate


Mass: 58.082 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: CNS
#9: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 399 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.3 Å3/Da / Density % sol: 46.63 %
Crystal growTemperature: 298 K / Method: vapor diffusion, sitting drop / pH: 5.8
Details: 11% PEG3350, 0.1M BIS-TRIS pH 5.8, 0.2M K-SCN; streak seeded; 20% PEG400 used for cryoprotection

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I04-1 / Wavelength: 0.916 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Oct 24, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.916 Å / Relative weight: 1
ReflectionResolution: 2→48.8 Å / Num. obs: 132341 / % possible obs: 95.64 % / Redundancy: 5.3 % / Biso Wilson estimate: 33.09 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.1655 / Rpim(I) all: 0.07289 / Rrim(I) all: 0.1814 / Net I/σ(I): 5.57
Reflection shellResolution: 2→2.071 Å / Redundancy: 4.3 % / Rmerge(I) obs: 1.851 / Mean I/σ(I) obs: 0.69 / Num. unique obs: 12840 / CC1/2: 0.437 / Rpim(I) all: 0.9164 / Rrim(I) all: 2.075 / % possible all: 92.84

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Processing

Software
NameVersionClassification
PHENIX1.13_2998refinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4CBU

4cbu


Resolution: 2→48.8 Å / SU ML: 0.3244 / Cross valid method: FREE R-VALUE / σ(F): 1.92 / Phase error: 30.5041
RfactorNum. reflection% reflection
Rfree0.2569 2634 2 %
Rwork0.2165 --
obs0.2173 131937 95.65 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 48.14 Å2
Refinement stepCycle: LAST / Resolution: 2→48.8 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7521 0 85 399 8005
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0057841
X-RAY DIFFRACTIONf_angle_d0.618910643
X-RAY DIFFRACTIONf_chiral_restr0.04721159
X-RAY DIFFRACTIONf_plane_restr0.00391371
X-RAY DIFFRACTIONf_dihedral_angle_d9.94554661
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2-2.040.38531340.36676617X-RAY DIFFRACTION92.81
2.04-2.080.43131320.35166649X-RAY DIFFRACTION92.93
2.08-2.120.37391350.32156639X-RAY DIFFRACTION93.64
2.12-2.160.30341340.29476682X-RAY DIFFRACTION93.69
2.16-2.210.27881380.27976720X-RAY DIFFRACTION94.2
2.21-2.270.32011320.27036701X-RAY DIFFRACTION94.51
2.27-2.330.29441380.26556668X-RAY DIFFRACTION94.42
2.33-2.40.25431340.2566723X-RAY DIFFRACTION94.29
2.4-2.480.32121340.25226717X-RAY DIFFRACTION94.41
2.48-2.570.28411410.23636728X-RAY DIFFRACTION94.22
2.57-2.670.31881340.2356759X-RAY DIFFRACTION95.1
2.67-2.790.2831410.22976793X-RAY DIFFRACTION95.5
2.79-2.940.24571390.236764X-RAY DIFFRACTION95.35
2.94-3.120.33151410.22856868X-RAY DIFFRACTION96.16
3.12-3.360.26381450.20896942X-RAY DIFFRACTION97.82
3.36-3.70.1941470.18797061X-RAY DIFFRACTION99.35
3.7-4.240.22191450.16767103X-RAY DIFFRACTION99.74
4.24-5.330.19921470.16097101X-RAY DIFFRACTION99.77
5.33-48.810.2361430.20827068X-RAY DIFFRACTION99.46
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)
10.673119796620.429482317876-0.03393930360640.858448744332-0.06425763512940.1313193089530.0829901529063-0.188049645540.1282424190130.214774348422-0.03983392411180.05302928200110.0399806547805-0.009048030371787.74624870166E-60.293528420509-0.01061613505580.009215469846610.320630838066-0.0175867931120.3137637935124.02938777166-14.5446544955-26.4905226601
21.17528930191-0.2345232307960.8275707386450.8340002217890.03255800064041.6184809828-0.0113434826953-0.107084700875-0.01928569021230.187270987520.0258966020512-0.04712860822770.0312571430446-0.002005414391380.0001789635179430.362235967727-0.0114754725475-0.008569224113120.3384894872310.02185537379970.2930966472760.849750172085-36.8016173645-15.0933300463
30.7570277118080.773192093764-0.2941415441721.188983647010.2684565660820.464642278356-0.06619614988750.04649973097950.262441781846-0.2001023637120.005072759140960.009001594440810.0560489773782-0.1852451707856.50089394856E-50.333748854465-0.0233417834837-0.01569774984930.3693054091250.007947778134750.3182085603291.30343822371-14.9180371933-39.9426537716
40.733568632249-0.5450646497740.2640987184820.85742051330.1034136760650.7407934005380.09634802517430.0379413130573-0.1191731268310.0117437307404-0.05344789280580.08285594112620.0599527013934-0.01459834172380.009670676532210.2383441217260.0112612459761-0.01193624876840.266791672544-0.007979930652170.286690377938.2525166886-27.196263323-42.6926951969
50.834807067444-0.162138032186-0.8249214291950.6559318112770.05408097694550.345298792715-0.105808721251-0.0123915247286-0.1653962499690.0229653973672-0.0164248900320.05781967457990.181762655507-0.273145525409-0.0004881029372760.186504591779-0.0200333233893-0.01193433360190.232690704689-0.03900662459490.17458254917830.1938008544-12.3313118424-52.7705163472
60.9701827441310.33810054718-0.6567227282680.9605736382270.7899414036641.278299239120.0146296853641-0.08587725382850.139040453667-0.02931384125720.1442686844640.0102993665736-0.0992460323286-0.02089564682030.07247822490610.1883902937380.007957971327630.01342729335950.1076824057850.01652801110260.15697418968136.1366218847-5.20203643113-57.3647862382
70.1981462743820.1586760341560.1101245054830.3518279895230.07144000618780.09262948398750.08022839217030.1747348851380.185746550045-0.116442468248-0.0919337402293-0.0578812056735-0.2252247362090.209191671361-7.6184442163E-50.4520763436260.04002910923580.02697407731720.345245220433-0.01013928250460.39651602434232.33952022732.77652405109-44.1086683881
80.174995267232-0.55167571972-0.2864282468410.7641567028440.3867528280740.6185731540410.05392917054020.149305438275-0.1286788526850.2852412537080.1493962312080.3315571138170.12240212353-0.309487155088-0.0002113514583360.291060335788-0.04408424644260.005006939589120.2764939127450.05673814260050.30650718772135.7295907969-26.2123885947-29.1226264031
90.0549482115199-0.0551264600635-0.2723619606310.05299130436740.2571370896761.35850199588-0.2089044697010.177338933526-0.06586655347910.262062794011-0.6134031546250.799167196772-0.104114960196-0.158086808599-0.3437649613840.335546169004-0.1210573200360.01235305294980.333697603920.02343044499770.78190084534735.8034749509-19.1106094505-13.5398149869
100.4469541235840.07645510993380.2972444472560.227271157432-0.2241708437810.3960893361850.111594153379-0.2350764937690.05790076867230.135098909516-0.130860892192-0.00956317945234-0.2416738588810.0489722161861-0.007654705235590.288772519247-0.07096866896520.00806711714590.435955479922-0.01873606145650.17870452388338.0538455127-8.93463616802-10.3565800494
110.4028088327980.246410196133-0.005319600008320.305322809024-0.254618323310.2445840519360.121707601233-0.390950676077-0.08596665232170.482845697040.175913528384-0.3100948249260.1125067817160.146955893.52565643017E-50.45194327474-0.0566071231803-0.00441816104410.441004206072-0.004224419381520.33622322439147.6749795157-5.74687108227-14.7659696259
120.584424144251-0.7593159067640.5352559359871.21743385419-0.8383821859930.8727526785440.492601290834-0.1032965069970.6221169405550.243499638591-0.323581022490.1809494118290.259145342252-0.216551395371-0.1093177900460.308004509313-0.1214494065980.02931988812460.424435738439-0.09097934298390.33060251994336.7366354647-3.23675394692-14.2012789515
130.294025243680.08126783973020.368458993660.4477100537420.04007690072930.416823286257-0.195318872663-0.3685840121330.1764915792460.203644105239-0.03326602007660.114984702670.0523959093225-0.357364329991-0.01526593376240.399499148693-0.01936631930690.04258726591370.444328900828-0.04512266360980.30590584327135.8126382328-2.60571998396-18.0085064932
140.01484967753080.11791773504-0.103569793280.473450230543-0.3046939572390.2623893136160.434201682646-0.1128290952050.007250932788960.0843644085771-0.16687428769-0.156809788708-0.5777965394060.1234054509570.002193294592960.25375920327-0.03256488070960.01142489012510.268041374020.01577310314170.28576859535537.2806987623-11.993636672-22.6112015537
150.27087582032-0.1844074617290.07126800743880.7838862235040.02918039154920.1128006228180.0446245532759-0.02296245629690.6140319435570.526734182207-0.0004705111769320.41735935364-0.175587484003-0.4986274454030.002069820441240.3695651200370.03761744930610.04235631703930.361802977814-0.04280858371840.44696106991834.42311043070.895034367602-20.05205344
160.2573404647890.07680814126420.4755219341550.05416841348680.1811761005970.9348900475810.0997376320285-0.9049270054350.5773537979730.6571229295190.1771477317620.5116925601750.0121929732125-1.560045191850.05232677305730.5255435156960.04904904403420.08432161966740.643794041228-0.08715795592650.50627289765545.85129215956.63724970279-13.7491368606
170.202701908415-0.1782272337490.07819825759980.147528640728-0.06531530194670.02011486641040.139859123461-0.1491332778940.581081048204-0.41772945453-0.669515350121-0.0390965904444-0.176380444839-0.138500883528-0.0011394829950.288043525199-0.02806409781810.01446320476060.340864642548-0.006571955078890.41302146439753.8702926404-9.0410662328-24.399942997
180.004164304237670.00734222276478-0.005891225744860.07196696879510.0193092766877-0.00744934677190.05897906349080.1810061796751.06348778384-0.120824998511-0.552019771089-0.1998412055250.3869413610820.2226419255490.001820370713480.740740981041-0.01075179235970.04177853890320.8235715718760.01927816481060.591782570031.16824819822-22.4740657564-56.1580166559
190.33626511101-0.0161460158363-0.04556397652880.06700365019040.05697485660360.0378196688428-0.4715394232410.6006463917890.522271658796-0.1901974569510.2930219636020.0667166448027-0.1515859432060.0959325918588-0.01450876731160.5467720310860.0759191193029-0.135391788820.8229302981840.07513107081640.357033202538-1.89852423283-31.4258178915-64.0405257397
204.857233822880.326860995414-1.074189520550.0338539477259-0.07622962621170.2362440085680.1598142043511.1070465209-0.0979241593641-0.547844426871-0.0394800513116-0.0353391155688-0.239645863244-0.1452779764210.1891059669310.3745215021180.0180593625530.01272566694230.2268334343390.00136619173740.2198370015817.98392325519-33.7543913828-55.7765869776
210.475691402623-0.07120279377470.08419972167560.9640000764290.8298037907211.17698003127-0.03141409891730.2548173792470.537032517906-0.2047312822850.828896445178-0.811242212574-0.1895695716350.6985360623070.0326711869090.429610521012-0.05164277131910.02670705098490.355853986516-0.001156692045840.39655045411812.6024672631-31.4630510068-55.8473985674
220.2805506918760.04435306445740.1991211886610.3329718735970.1226803037290.2344166856210.4688844236020.621975157249-0.434445925657-0.166456949948-0.18099172869-0.08791667603180.5767449490960.3224768742360.005961632599550.3198947939540.00751034262294-0.01771286172770.374397092665-0.02532450205780.3023494149947.18742665069-39.0705473699-54.7017518051
230.159867731124-0.559239241644-0.1415800967121.45264927798-0.08095637604920.279023915146-0.1690101938840.0151242336467-0.2365864518120.341637360150.120333172859-0.00824912504386-0.12481992105-0.12675165683-0.3106777919370.138569381443-0.05509735168420.05498009294970.340693394742-0.03454731188690.25534408073-0.906207002995-38.7981802854-52.6002000628
240.1896407588150.21901138636-0.0385018352360.54682938028-0.07997481138130.1059129973660.0612680481233-0.4327688547820.4920318439210.1086623541680.00269324308095-0.0785811228547-0.0389685406406-0.1206533458720.0007427886481040.2907781783090.008019862780220.04691346934260.3473657412990.002608450216280.3237275336242.94527668602-29.0396209025-46.5337588868
250.06315197153420.2416792624350.1148226159150.6518333166190.4987593125770.2642047076030.278631940247-0.0386402974866-0.0725109946686-0.42448502403-0.3222301291950.02171483396260.3198066926970.0816696193645-0.0004050058386110.413182677164-0.01747738050810.01455684245190.3727418046050.03735068811940.354785327936-0.508839968877-39.8583180513-47.7777826133
260.0362363751115-0.0446446185672-0.003627384917760.04830792234350.01755321186110.0153952880656-0.268180371539-0.146908128833-0.333971321533-0.1197750511410.531910001940.3484935753770.301942778667-0.235873755941-0.0006940570231760.4215420800660.0252707121762-0.03061014418150.547586006921-0.09223620111990.4043651489371.60056630548-47.3008295564-53.7639373268
270.405355040661-0.00874365112151-0.1170062714730.0177493426711-0.05062638962690.265706008314-0.150993772337-0.0165359695399-0.276413453371-0.4277706247390.253315065739-0.232590081941-0.106547790390.65774800821-0.005809338922290.405022537395-0.0590772700321-0.04492954554130.446200537886-0.06654176182120.37093118194311.4090842813-47.9619217263-55.5844716893
281.31923499774-1.32592476469-1.004498797571.372900254481.069974932312.220312659460.538518076554-0.397448238727-0.1317004612140.17956834007-0.484555505651-0.127308646149-0.106222676815-1.322239723080.09272997586150.397080896114-0.0113244022567-0.01854404303790.591299562912-0.0665500578580.51080717396119.4698990462-32.2354787468-44.8288692982
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 6 through 166 )
2X-RAY DIFFRACTION2chain 'A' and (resid 167 through 335 )
3X-RAY DIFFRACTION3chain 'A' and (resid 336 through 374 )
4X-RAY DIFFRACTION4chain 'B' and (resid 6 through 166 )
5X-RAY DIFFRACTION5chain 'B' and (resid 167 through 197 )
6X-RAY DIFFRACTION6chain 'B' and (resid 198 through 309 )
7X-RAY DIFFRACTION7chain 'B' and (resid 310 through 335 )
8X-RAY DIFFRACTION8chain 'B' and (resid 336 through 373 )
9X-RAY DIFFRACTION9chain 'G' and (resid 2 through 7 )
10X-RAY DIFFRACTION10chain 'G' and (resid 8 through 23 )
11X-RAY DIFFRACTION11chain 'G' and (resid 24 through 42 )
12X-RAY DIFFRACTION12chain 'G' and (resid 43 through 50 )
13X-RAY DIFFRACTION13chain 'G' and (resid 51 through 70 )
14X-RAY DIFFRACTION14chain 'G' and (resid 71 through 87 )
15X-RAY DIFFRACTION15chain 'G' and (resid 88 through 109 )
16X-RAY DIFFRACTION16chain 'G' and (resid 110 through 117 )
17X-RAY DIFFRACTION17chain 'G' and (resid 118 through 125 )
18X-RAY DIFFRACTION18chain 'H' and (resid 2 through 7 )
19X-RAY DIFFRACTION19chain 'H' and (resid 8 through 15 )
20X-RAY DIFFRACTION20chain 'H' and (resid 16 through 23 )
21X-RAY DIFFRACTION21chain 'H' and (resid 24 through 34 )
22X-RAY DIFFRACTION22chain 'H' and (resid 35 through 51 )
23X-RAY DIFFRACTION23chain 'H' and (resid 52 through 70 )
24X-RAY DIFFRACTION24chain 'H' and (resid 71 through 87 )
25X-RAY DIFFRACTION25chain 'H' and (resid 88 through 103 )
26X-RAY DIFFRACTION26chain 'H' and (resid 104 through 109 )
27X-RAY DIFFRACTION27chain 'H' and (resid 110 through 117 )
28X-RAY DIFFRACTION28chain 'H' and (resid 118 through 125 )

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