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- PDB-4hnk: Crystal structure of an Enzyme -

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Basic information

Entry
Database: PDB / ID: 4hnk
TitleCrystal structure of an Enzyme
ComponentsATP-dependent Clp protease proteolytic subunit
KeywordsHYDROLASE / Structural Genomics Consortium / SGC / alpha/beta fold / Protease
Function / homology
Function and homology information


apicoplast / endopeptidase Clp complex / ATP-dependent peptidase activity / protein quality control for misfolded or incompletely synthesized proteins / ATPase binding / serine-type endopeptidase activity / proteolysis
Similarity search - Function
ATP-dependent Clp protease proteolytic subunit / Clp protease proteolytic subunit /Translocation-enhancing protein TepA / Clp protease / 2-enoyl-CoA Hydratase; Chain A, domain 1 / 2-enoyl-CoA Hydratase; Chain A, domain 1 / ClpP/crotonase-like domain superfamily / Alpha-Beta Complex / Alpha Beta
Similarity search - Domain/homology
ATP-dependent Clp protease proteolytic subunit
Similarity search - Component
Biological speciesPlasmodium falciparum (malaria parasite P. falciparum)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.9 Å
AuthorsEl Bakkouri, M. / Calmettes, C. / Wernimont, A.K. / Houry, W.A. / Hui, R. / Structural Genomics Consortium (SGC)
CitationJournal: J.Biol.Chem. / Year: 2013
Title: Structural Insights into the Inactive Subunit of the Apicoplast-localized Caseinolytic Protease Complex of Plasmodium falciparum.
Authors: El Bakkouri, M. / Rathore, S. / Calmettes, C. / Wernimont, A.K. / Liu, K. / Sinha, D. / Asad, M. / Jung, P. / Hui, R. / Mohmmed, A. / Houry, W.A.
History
DepositionOct 19, 2012Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 5, 2012Provider: repository / Type: Initial release
Revision 1.1Jan 2, 2013Group: Database references
Revision 1.2Jan 30, 2013Group: Database references
Revision 1.3Feb 28, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: ATP-dependent Clp protease proteolytic subunit
B: ATP-dependent Clp protease proteolytic subunit
C: ATP-dependent Clp protease proteolytic subunit
D: ATP-dependent Clp protease proteolytic subunit
E: ATP-dependent Clp protease proteolytic subunit
F: ATP-dependent Clp protease proteolytic subunit
G: ATP-dependent Clp protease proteolytic subunit
H: ATP-dependent Clp protease proteolytic subunit
I: ATP-dependent Clp protease proteolytic subunit
J: ATP-dependent Clp protease proteolytic subunit
K: ATP-dependent Clp protease proteolytic subunit
L: ATP-dependent Clp protease proteolytic subunit
M: ATP-dependent Clp protease proteolytic subunit
N: ATP-dependent Clp protease proteolytic subunit
hetero molecules


Theoretical massNumber of molelcules
Total (without water)353,25916
Polymers353,07514
Non-polymers1842
Water1,26170
1
A: ATP-dependent Clp protease proteolytic subunit
B: ATP-dependent Clp protease proteolytic subunit
C: ATP-dependent Clp protease proteolytic subunit
D: ATP-dependent Clp protease proteolytic subunit
E: ATP-dependent Clp protease proteolytic subunit
F: ATP-dependent Clp protease proteolytic subunit
G: ATP-dependent Clp protease proteolytic subunit
hetero molecules


Theoretical massNumber of molelcules
Total (without water)176,6308
Polymers176,5387
Non-polymers921
Water1267
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area12650 Å2
ΔGint-65 kcal/mol
Surface area55410 Å2
MethodPISA
2
H: ATP-dependent Clp protease proteolytic subunit
I: ATP-dependent Clp protease proteolytic subunit
J: ATP-dependent Clp protease proteolytic subunit
K: ATP-dependent Clp protease proteolytic subunit
L: ATP-dependent Clp protease proteolytic subunit
M: ATP-dependent Clp protease proteolytic subunit
N: ATP-dependent Clp protease proteolytic subunit
hetero molecules


Theoretical massNumber of molelcules
Total (without water)176,6308
Polymers176,5387
Non-polymers921
Water1267
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area13100 Å2
ΔGint-69 kcal/mol
Surface area53910 Å2
MethodPISA
Unit cell
Length a, b, c (Å)178.785, 105.853, 186.402
Angle α, β, γ (deg.)90.000, 118.100, 90.000
Int Tables number5
Space group name H-MC121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11chain A and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)
21chain B and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)
31chain C and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)
41chain D and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)
51chain E and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)
61chain F and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)
71chain G and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)
81chain H and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)
91chain I and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)
101chain J and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)
111chain K and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)
121chain L and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)
131chain M and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)
141chain N and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
111chain A and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)A62 - 173
121chain A and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)A194 - 242
211chain B and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)B62 - 173
221chain B and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)B194 - 242
311chain C and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)C62 - 173
321chain C and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)C194 - 242
411chain D and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)D62 - 173
421chain D and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)D194 - 242
511chain E and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)E62 - 173
521chain E and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)E194 - 242
611chain F and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)F62 - 173
621chain F and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)F194 - 242
711chain G and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)G62 - 173
721chain G and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)G194 - 242
811chain H and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)H62 - 173
821chain H and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)H194 - 242
911chain I and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)I62 - 173
921chain I and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)I194 - 242
1011chain J and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)J62 - 173
1021chain J and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)J194 - 242
1111chain K and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)K62 - 173
1121chain K and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)K194 - 242
1211chain L and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)L62 - 173
1221chain L and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)L194 - 242
1311chain M and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)M62 - 173
1321chain M and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)M194 - 242
1411chain N and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)N62 - 173
1421chain N and (resseq 62:173 or resseq 194:242 ) and (not element H) and (not element D)N194 - 242

NCS oper:
IDCodeMatrixVector
1given(-0.853973, 0.451107, -0.259292), (-0.457522, -0.888356, -0.03869), (-0.247797, 0.085591, 0.965024)-102.859001, 10.9776, -15.0034
2given(0.631143, 0.771142, -0.083657), (-0.775332, 0.624024, -0.097232), (-0.022776, 0.126229, 0.99174)-33.724499, -32.539902, -4.38496
3given(-0.204905, -0.965007, -0.163631), (0.968076, -0.22447, 0.11154), (-0.144367, -0.135552, 0.980196)-44.182999, 71.693604, -4.70262
4given(-0.887986, -0.409093, -0.210055), (0.413612, -0.910136, 0.024035), (-0.201011, -0.065539, 0.977394)-87.685402, 54.7673, -9.22837
5given(-0.179347, 0.96437, -0.194488), (-0.970492, -0.205822, -0.12563), (-0.161184, 0.166218, 0.972827)-78.234901, -27.619101, -12.5811
6given(0.624293, -0.773337, -0.110491), (0.781178, 0.617241, 0.093666), (-0.004236, -0.144788, 0.989454)-6.54349, 46.401699, 1.34977
7given(-0.99949, 0.030844, 0.008296), (0.030857, 0.999523, 0.001535), (-0.008245, 0.00179, -0.999964)-45.433601, 0.972999, -81.217598
8given(0.8863, 0.374579, 0.272327), (0.393315, -0.919271, -0.015629), (0.244488, 0.120963, -0.962078)-41.0746, 32.306301, -83.223999
9given(-0.582781, 0.807877, 0.08775), (0.811649, 0.583977, 0.014034), (-0.039907, 0.079401, -0.996044)-55.530102, 7.5723, -81.916199
10given(0.176641, -0.981986, 0.067088), (-0.967241, -0.185806, -0.172979), (0.182328, -0.034335, -0.982638)-27.461, 14.3593, -79.590698
11given(0.879935, -0.42806, 0.206106), (-0.420635, -0.903617, -0.080883), (0.220864, -0.015523, -0.975181)-29.8314, 29.474001, -81.055
12given(0.226569, 0.966374, 0.121605), (0.968845, -0.23643, 0.073761), (0.100032, 0.101104, -0.989834)-57.282001, 23.856501, -82.304901
13given(-0.642042, -0.765819, 0.036102), (-0.766345, 0.639687, -0.059294), (0.022315, -0.065736, -0.997587)-30.7542, 5.29507, -81.165703

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Components

#1: Protein
ATP-dependent Clp protease proteolytic subunit


Mass: 25219.664 Da / Num. of mol.: 14
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Plasmodium falciparum (malaria parasite P. falciparum)
Strain: 3D7 / Gene: PF14_0348 / Plasmid: pET15-MHL / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 / References: UniProt: Q8IL98
#2: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3H8O3
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 70 / 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: 2.2 Å3/Da / Density % sol: 44.18 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 8.6
Details: 0.25 M CaAcetate, pH 8.6, 7.5% PEG20K and 7.5% PEG MME500, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: CHESS / Beamline: A1 / Wavelength: 0.979 Å
DetectorType: ADSC QUANTUM 210 / Detector: CCD / Date: Apr 11, 2007
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.979 Å / Relative weight: 1
ReflectionResolution: 2.9→50 Å / Num. obs: 66514 / % possible obs: 96.7 % / Redundancy: 3.3 % / Rmerge(I) obs: 0.075 / Χ2: 1.956 / Net I/σ(I): 10.5
Reflection shell
Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique allΧ2Diffraction-ID% possible all
2.9-2.9530.76429870.85187.8
2.95-330.65530660.886190.3
3-3.0630.54431920.959192
3.06-3.1230.47331490.958193.4
3.12-3.1930.35832470.998194.5
3.19-3.2730.28332971.067196
3.27-3.353.10.24333181.17196.7
3.35-3.443.10.1933261.318197.6
3.44-3.543.20.17233521.488198
3.54-3.653.20.14433811.57198.5
3.65-3.783.30.11633982.319199.3
3.78-3.943.50.10234202.051199.3
3.94-4.113.50.09534082.153199.5
4.11-4.333.60.06934392.348199.2
4.33-4.63.60.06433872.809199.1
4.6-4.963.60.05834312.34199.1
4.96-5.463.60.0634172.228199.2
5.46-6.243.60.05934382.208199.3
6.24-7.863.50.04334372.319198.8
7.86-503.30.03234245.264196.2

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Phasing

PhasingMethod: molecular replacement
Phasing MRPacking: 0

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Processing

Software
NameVersionClassificationNB
SCALEPACKdata scaling
PHASERphasing
PHENIX1.7.1_743refinement
PDB_EXTRACT3.11data extraction
ADSCQuantumdata collection
HKL-3000data reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.9→45.542 Å / Occupancy max: 1 / Occupancy min: 0.5 / SU ML: 1.03 / σ(F): 1.33 / Phase error: 28.39 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2431 3633 3 %
Rwork0.2017 --
obs0.203 66514 88.58 %
Solvent computationShrinkage radii: 1.06 Å / VDW probe radii: 1.3 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 56.672 Å2 / ksol: 0.302 e/Å3
Displacement parametersBiso max: 251.97 Å2 / Biso mean: 87.7514 Å2 / Biso min: 12.67 Å2
Baniso -1Baniso -2Baniso -3
1-4.9747 Å20 Å2-4.9814 Å2
2---3.6998 Å20 Å2
3----1.2749 Å2
Refinement stepCycle: LAST / Resolution: 2.9→45.542 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms18850 0 12 70 18932
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00719159
X-RAY DIFFRACTIONf_angle_d1.12625827
X-RAY DIFFRACTIONf_chiral_restr0.0883056
X-RAY DIFFRACTIONf_plane_restr0.0063181
X-RAY DIFFRACTIONf_dihedral_angle_d13.2977230
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDTypeRms dev position (Å)
11A1288X-RAY DIFFRACTIONPOSITIONAL0.609
12B1288X-RAY DIFFRACTIONPOSITIONAL0.609
13C1288X-RAY DIFFRACTIONPOSITIONAL0.602
14D1288X-RAY DIFFRACTIONPOSITIONAL0.587
15E1288X-RAY DIFFRACTIONPOSITIONAL0.616
16F1280X-RAY DIFFRACTIONPOSITIONAL0.54
17G1288X-RAY DIFFRACTIONPOSITIONAL0.575
18H1288X-RAY DIFFRACTIONPOSITIONAL0.52
19I1288X-RAY DIFFRACTIONPOSITIONAL0.587
110J1288X-RAY DIFFRACTIONPOSITIONAL0.632
111K1269X-RAY DIFFRACTIONPOSITIONAL0.554
112L1288X-RAY DIFFRACTIONPOSITIONAL0.502
113M1227X-RAY DIFFRACTIONPOSITIONAL0.619
114N1288X-RAY DIFFRACTIONPOSITIONAL0.537
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 26

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.9-2.91470.4719800.39462482256249
2.9147-2.95460.35731200.3454048416879
2.9546-2.99680.42251200.32934124424481
2.9968-3.04150.38881350.31174162429780
3.0415-3.0890.34211250.30244196432183
3.089-3.13970.30741370.28454272440983
3.1397-3.19380.34251360.27144235437184
3.1938-3.25180.31921450.2634443458886
3.2518-3.31440.34211400.25854435457587
3.3144-3.3820.32181420.24654473461588
3.382-3.45550.26611420.23414623476589
3.4555-3.53590.25151410.23014564470590
3.5359-3.62430.27051420.23884677481991
3.6243-3.72220.27191430.24014729487292
3.7222-3.83170.29671490.20814753490293
3.8317-3.95530.24181500.20574831498195
3.9553-4.09660.27941500.19424833498395
4.0966-4.26050.21671530.15844882503596
4.2605-4.45420.18541430.15024884502795
4.4542-4.68880.15791450.13224922506796
4.6888-4.98230.15961450.14194925507096
4.9823-5.36640.20161470.16934909505696
5.3664-5.90540.22381500.20274895504596
5.9054-6.75750.28941520.22474907505996
6.7575-8.50470.17571520.18154831498395
8.5047-45.5420.23951490.1864520466989
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)
12.8411-0.20230.6263.20310.57282.8955-0.0654-0.2991-0.0420.012-0.12140.19680.0858-0.19850.05790.0437-0.0153-0.03860.1715-0.01090.2379-29.825439.8373-21.8515
20.1758-0.66160.74612.5497-2.71033.1431-0.23140.09880.170.4755-0.6371-1.40730.13220.9430.440.49760.204-0.15410.918-0.08190.8911-22.431339.3674-1.4266
35.04321.12832.2768.2315-2.2865.06170.0078-0.79980.37190.8491-0.2955-0.5973-0.28490.27330.22450.1504-0.234-0.01740.6134-0.15720.3826-16.103549.1209-10.835
47.06371.7944-0.29615.34120.98345.1933-0.1053-0.121.02390.2225-0.180.8988-0.8563-0.02780.35250.278-0.0382-0.02260.11850.00960.4349-29.816657.4084-21.5302
52.10840.6138-0.39562.8794-0.86432.65490.129-0.11190.28920.3706-0.2731-0.2555-0.10040.10850.05750.1755-0.123-0.11440.1704-0.01650.6503-67.992511.1198-28.1141
67.7290.8587-2.84267.30821.61349.11760.0789-0.7850.02310.7894-0.06470.5547-0.01050.15180.03690.111-0.0537-0.01160.2375-0.0250.4905-73.61026.1611-22.1055
74.21040.6984-0.69834.20951.01363.4939-0.0305-0.14990.15980.4456-0.13960.37540.5327-0.33290.07160.2476-0.16560.1060.27450.0020.551-79.06533.2986-26.7858
87.74851.5876-2.92953.83432.4141.99970.7254-0.261.5680.5987-0.67840.9747-0.7861-0.6826-0.17620.2819-0.25580.1890.816-0.04920.9033-91.02898.6466-22.302
93.0747-3.307-4.01183.77924.50658.4528-0.3955-0.71070.45760.66060.15620.91760.5232-0.5991-0.23170.487-0.28030.34281.2011-0.30961.2428-94.5309-0.6376-19.1697
109.21760.167-0.00049.6239-4.14152.45160.4053-1.5561-2.28370.8643-0.64650.16790.6317-0.37630.16181.1433-0.51230.15910.78690.07181.1309-84.1463-9.6211-22.3203
118.78832.50960.57078.1794-1.13517.6655-0.22690.7348-0.714-0.3158-0.02250.05221.1489-0.26030.00060.6764-0.40110.07920.3401-0.22940.5573-81.5392-7.4147-30.8466
123.9465-0.97870.65684.01310.05362.45270.2147-0.242-0.12360.2117-0.10810.32580.1061-0.0052-0.03310.1634-0.0086-0.05590.1578-0.02280.3877-53.538146.4867-24.1304
133.84892.33354.58287.18113.31752.00040.0444-0.32980.29631.6273-0.0652-1.26830.33570.7421-0.230.7446-0.1026-0.0490.1781-0.12520.6311-47.611861.5839-15.9797
146.15021.05930.98776.87751.21076.3867-0.0175-0.30180.42950.2592-0.37420.8951-0.6197-0.94470.23760.31140.1526-0.00480.2795-0.07870.5877-63.282861.0698-21.767
156.91491.6471-1.33276.4434-2.99933.13-0.536-0.29981.29020.5685-0.29670.1101-0.94910.18440.41640.3346-0.1769-0.13040.51720.14431.1044-32.85733.012-24.2197
164.89030.90213.80943.28320.64662.9756-0.16980.33710.57770.14620.07140.07480.0036-0.80290.0555-0.0218-0.1415-0.02560.3821-0.0450.8219-39.9584-3.0746-26.2397
177.07052.85974.36846.3744-0.72424.0254-0.33242.2137-1.2291-1.1160.4578-0.32680.3632-0.2133-0.19420.2553-0.11560.0540.824-0.16870.7292-30.6905-3.7578-33.0288
188.6519-5.2843-3.96163.70141.28964.48841.0594-3.7809-0.93013.16540.2333-0.31830.04271.22-1.14781.2881-0.4477-0.2282.04810.32951.0106-31.9299-3.1066-7.1642
196.46281.54810.68332.4769-0.50372.4830.3486-0.4269-2.03290.2876-0.0818-1.12410.22620.0434-0.14650.1796-0.0685-0.23440.49320.20551.3831-27.1673-8.2417-23.092
206.43515.1127-5.97414.678-3.53757.8533-0.3668-0.4047-2.47941.84-0.3108-1.54461.0490.06540.45061.1413-0.0514-0.24941.07250.26681.7924-28.0614-17.8955-14.5447
217.72340.09930.24912.04070.03572.01930.4409-1.9428-2.07711.2270.045-0.8541.9425-0.1374-0.51221.33470.07-0.24291.44080.75852.2235-20.2881-21.4459-11.5306
229.0461-2.3203-0.48592.22721.78331.7133-0.4068-1.5156-0.63160.10350.02180.4130.0602-0.1381-0.29690.7891-0.1158-0.61131.03770.49662.1239-13.6617-9.7776-15.3875
230.03490.1927-0.38075.5427-5.83117.44350.5091-0.3905-1.33470.0134-0.6032-1.23970.24840.57080.2080.51890.0331-0.0980.69320.19051.9559-14.9375-7.4065-25.2545
243.7511-0.45090.43643.3165-0.74253.1064-0.1460.48340.37570.0956-0.0039-0.0854-0.50420.2508-0.05630.2465-0.1106-0.00860.13140.02440.4267-54.6906-3.5446-28.8048
256.3099-5.2487-5.6234.36124.67134.9966-0.6547-0.1972-0.02291.27480.3132-0.2981-0.39890.62280.09140.5075-0.03980.01970.3341-0.00780.3537-54.4543-9.5039-9.2495
264.28690.7550.13892.7081-0.1443.92170.10120.087-0.30210.1766-0.02030.01930.22210.2957-0.0360.1201-0.041-0.01730.1059-0.02030.3275-55.1838-15.3267-25.0472
273.62965.39521.00498.68130.28872.4760.6467-0.9757-0.71230.9751-0.62310.16180.6051.7229-0.00810.6775-0.1113-0.05231.1119-0.06360.6147-69.0936-11.8867-4.8994
284.9474-5.9984-1.43522.00165.89075.46540.16780.1921-0.33670.1104-0.56760.8016-0.3637-0.82110.66550.5072-0.17950.00020.28310.03710.3914-69.0316-19.7061-17.3086
298.02850.7311-4.18117.58311.14873.5818-0.5416-0.8548-0.68160.24510.2390.64990.41240.36550.22690.2982-0.00980.11830.30970.12480.7158-61.8849-29.3876-15.6478
302.36570.93850.98792.7912-0.27610.5961-0.3956-0.22910.07750.824-0.14430.29070.6123-0.0781-0.38050.46540.2239-0.0479-0.019-0.34980.4746-48.387-27.1281-19.1898
313.27790.91652.56224.042-1.88153.7879-0.62010.5449-0.1692-0.240.2491-1.5781-0.1531.0489-0.04460.3272-0.04150.06650.3114-0.14120.6421-47.1603-23.8028-28.4353
323.45250.6441-0.37082.1611-0.09022.6904-0.0714-0.5401-0.21560.0949-0.12490.0290.0640.14170.0146-0.12010.0898-0.20540.2563-0.01060.7347-65.430829.6261-27.984
336.9692-0.8426-2.85657.24840.21723.5598-0.0774-1.15170.52760.803-0.07670.8063-0.50960.76650.03340.29470.03210.00420.327-0.07780.7532-73.199230.3112-22.4826
343.00920.34880.16370.9903-0.02630.84370.156-0.19610.40720.0571-0.13570.7381-0.0467-0.29290.1577-0.49180.1577-0.01820.2884-0.10811.0014-77.78733.0279-28.5171
352.98543.20833.31637.19721.66414.6648-0.0649-0.58980.44650.9431-0.79260.2554-0.6304-0.27490.62570.6434-0.25330.1280.96580.01281.1286-81.683339.7054-16.1015
367.3888-1.0676-3.44262.41141.24176.74890.0552-1.23991.19650.45250.50360.5652-0.67460.4964-0.46190.57170.29270.08720.7932-0.19621.3731-86.292144.8451-21.8282
376.17970.80751.15544.0978-2.50852.27730.0805-0.8106-0.07390.372-0.02250.6077-0.3219-1.2556-0.01110.2027-0.07250.04330.9001-0.15180.9768-90.168229.5017-25.947
384.91770.19151.72674.14910.4524.0609-0.19140.1208-0.40350.00430.11880.31630.2654-0.3809-0.11680.1042-0.0335-0.09710.22030.09780.3518-24.709816.1395-25.5622
397.95834.3132-2.73154.9012-4.68414.9362-0.0249-2.05390.11462.78620.0418-0.3561-0.1362-0.4753-0.10141.31150.1403-0.16170.71660.06910.5457-21.249118.5074-5.4874
404.0334-0.21491.45383.5936-0.62133.9885-0.06250.3119-0.24980.4714-0.1501-0.6229-0.13630.45020.05640.29790.0266-0.24450.32780.04550.4895-13.946618.0693-21.3131
414.0360.3108-2.47661.5189-1.11782.1083-0.5612-0.3985-1.33690.1812-0.42560.28271.62260.48290.45261.66630.0423-0.01740.75690.03750.7488-10.52578.6382-5.4283
423.1314-0.28722.05991.2851-0.70433.43430.0335-0.8291-0.24080.7356-0.234-0.89050.0330.6351-0.74760.61630.3899-0.73271.0432-0.00920.7058-3.130411.7508-11.186
436.473-1.77753.14830.5669-0.17968.0524-0.13850.23540.24320.93-0.1573-1.0889-1.03731.11650.45950.6546-0.1883-0.45960.74670.10690.8476-5.802528.0981-18.9634
443.4248-0.32560.34294.1972-0.43972.81140.17380.6650.325-0.0763-0.1079-0.3048-0.26970.0774-0.03050.21320.12130.04440.34160.08660.2896-14.872539.8836-59.4605
453.78241.0132.24725.3487-3.75286.55271.52330.92130.0578-0.4986-0.11250.8440.51820.2779-0.34130.98130.47390.00881.93580.09440.7012-24.513137.8001-81.4328
464.02091.83310.79813.73681.81422.2219-0.12770.85480.6956-1.2473-0.13750.9192-0.5686-0.58740.37220.68960.399-0.0871.13040.21750.7008-28.821247.7809-70.9601
476.5539-1.33051.56876.6891-0.36817.91110.04030.70121.3945-0.5745-0.504-0.6891-1.66310.40690.43680.66710.0530.13620.41480.20470.8406-14.37557.065-59.5387
485.8779-0.8341-1.97185.16353.23436.70440.2624-0.1410.3292-0.9884-0.12450.7408-0.8907-0.0953-0.25610.37230.0926-0.12380.2606-0.01140.596122.39729.4416-54.3416
497.33370.7167-2.64827.81722.16978.6173-0.06770.71160.1138-1.32550.6312-0.4889-0.95510.4871-0.31710.3228-0.0391-0.04620.4406-0.03720.53427.58464.4257-60.6667
506.75770.41380.28576.8456-0.75253.7606-0.02990.0479-0.0433-0.52630.2844-0.4914-0.0270.8861-0.15970.24860.05570.02160.5784-0.10350.428433.36731.2538-56.8851
517.0533-0.6338-0.81978.2042-0.8054.9656-0.14980.21260.5168-1.12760.3355-2.47630.23111.1185-0.15240.5920.2170.26031.4455-0.1061.080946.5111.1466-62.3786
526.5203-3.37741.2927.85640.35587.880.61751.2358-1.0592-1.1201-0.85040.42580.5660.20560.20560.63480.3346-0.14520.6606-0.15340.76935.1662-11.5917-56.8925
535.69250.9467-0.25496.6309-2.24746.6716-0.0490.511-1.2808-0.12070.30560.3475-0.15260.0455-0.27720.3207-0.1070.00660.3851-0.13330.82935.140238.2134-54.9573
548.3330.05881.85279.3463-1.78862.34650.37981.33770.3021-0.94260.30620.0977-0.61880.24-0.42790.4154-0.0438-0.05890.60070.01080.51799.764843.468-61.502
556.6958-1.072.90734.6237-0.05452.7929-0.01240.78870.147-0.1879-0.0495-0.0896-0.99081.06580.03380.5998-0.28850.08620.60190.02060.598611.276350.0026-57.8127
569.6966-0.74895.66966.36281.51255.28430.03751.63671.6599-0.1241-0.14390.6845-1.37661.54820.0221.5811-0.37040.02740.86140.30261.04187.590561.8734-67.1402
573.44340.6035-1.38152.8358-1.06785.91-0.52541.04810.5821-0.34470.1012-0.4306-0.72070.76220.180.9897-0.77080.05081.0720.09020.750622.71855.3821-57.9855
584.9322-3.56050.87583.90981.53438.4071-0.5718-0.13220.9598-0.137-0.1628-0.0961-1.16690.33330.65640.4130.0044-0.23720.5647-0.17671.1934-9.1456-0.4681-57.9264
594.2589-1.2282-2.6865.9379-0.11365.54240.4980.39230.0818-1.1277-0.53460.82940.13730.4885-0.19760.62470.0866-0.22640.8264-0.05741.0018-14.228-2.9324-65.6089
608.5448-0.60990.56111.38140.75365.173-0.17120.6707-1.3255-0.2568-0.27860.98590.1924-0.61650.17280.45750.0197-0.2070.5894-0.2171.4852-15.842-8.8687-62.4029
615.36712.3443-2.05954.1810.53534.7287-0.20911.493-1.8242-0.9903-0.45560.69120.7725-0.65320.50571.00790.0214-0.45041.031-0.46171.8074-22.1642-15.1025-67.8004
628.88234.80153.1184.50841.32926.95950.2291.7898-0.6183-0.5179-0.14050.43890.5509-1.02190.03120.5652-0.0983-0.40661.2443-0.28591.6776-30.6908-8.7808-65.9755
637.22810.3391-0.88853.71561.4665.242-0.3394-0.53510.1591-0.0349-0.0090.1126-0.3647-0.37530.18470.27380.079-0.13240.2641-0.00190.55058.3578-4.8118-54.3501
647.48273.2344-3.22128.1212-2.54631.5871-0.73581.7209-0.1883-2.07430.24070.4046-0.5474-1.45190.50340.9556-0.1559-0.08071.0804-0.10880.45548.5206-9.7164-74.1746
656.77680.0615-2.65125.5747-1.04545.546-0.41190.3566-0.9358-0.51960.27360.01810.6807-0.4730.11140.4003-0.0128-0.00160.3088-0.07190.62988.8361-16.3583-58.6871
663.3572-1.73024.6366.4484-0.43777.08540.48970.55850.474-1.7835-0.3346-1.69310.03210.5105-0.05981.28140.39090.49361.07420.04180.877325.9796-11.5256-79.3756
679.34998.0706-2.08839.5232-3.65731.9124-0.58830.9548-0.9899-0.80090.3044-1.2510.35040.07660.40410.72150.08190.07790.5901-0.2650.608822.9011-19.8703-67.1681
688.5971-2.5073-4.20379.6473-0.91732.6793-0.44791.3641-0.528-1.31950.304-1.83271.44380.18510.11551.0489-0.14290.51980.7306-0.40421.45715.6081-29.9428-68.6776
694.3845-0.70691.28616.81381.41968.6058-0.93840.7412-1.0836-1.23030.50941.15090.7944-1.18230.49460.692-0.26270.17590.5787-0.06541.08611.3865-26.3288-60.3397
705.85890.19691.12794.52521.5453.2738-0.02910.6009-1.6532-0.4558-0.10680.70890.22750.0901-0.05050.26-0.095-0.07950.6207-0.24511.058120.538427.5795-53.7109
713.6925-0.36291.4828.653-1.25947.7218-0.2031-1.28290.83321.5535-0.14030.164-0.8396-1.1020.42670.4508-0.1515-0.02430.7333-0.35910.759126.512428.9189-45.0581
723.0981-3.71245.12474.4503-6.14388.47590.3991.63440.0015-3.2735-1.106-0.55760.38820.60250.63941.72370.1074-0.0051.1726-0.09051.12529.251426.6787-70.7162
738.1502-0.36591.47925.8541-1.15742.17420.17860.3770.2992-0.54350.1073-1.06520.07660.2374-0.18780.3539-0.1350.13560.6914-0.15340.747833.016430.5262-54.1747
749.81470.30440.51113.373-3.61283.9438-0.4611.67081.4542-1.21730.1301-2.0273-0.54330.8770.32130.8959-0.37820.44531.3357-0.11471.803441.845638.4603-61.289
754.18084.4492-2.2767.0508-2.61965.33490.16290.9072-1.4472-0.5122-0.6269-1.73340.44121.25860.45470.4865-0.01330.01331.3121-0.08791.617344.65625.0976-54.3878
764.6006-0.83682.92355.497-2.44165.633-0.06250.1778-0.3125-0.1443-0.1395-0.92870.04390.68070.14850.26930.0591-0.0490.4891-0.07640.5456-19.077815.507-58.4195
776.8580.0205-1.03437.19320.41147.19450.13840.8023-0.0536-1.43070.33730.27670.95630.4719-0.26060.55190.195-0.17140.6485-0.02970.4844-24.707218.6024-65.4764
785.5603-0.97642.00754.1038-0.2594.42680.2611-0.0537-0.7135-0.68850.000810.1978-0.4893-0.23820.41440.0709-0.27630.5628-0.00150.7031-31.335218.3445-60.921
795.95482.28521.53535.26411.22064.49660.1071.1414-1.4827-1.75340.34940.73720.7442-0.8646-0.4521.0831-0.1984-0.61641.2416-0.02641.0086-40.862914.7593-72.1557
805.91891.53493.24355.9599-0.8584.7451-0.15990.87130.3228-0.807-0.04211.1882-0.8232-0.71930.24960.61660.3176-0.22171.18330.11110.7076-39.262628.703-62.6029
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resseq 61:168)A61 - 168
2X-RAY DIFFRACTION2chain 'A' and (resseq 169:191)A169 - 191
3X-RAY DIFFRACTION3chain 'A' and (resseq 192:223)A192 - 223
4X-RAY DIFFRACTION4chain 'A' and (resseq 224:243)A224 - 243
5X-RAY DIFFRACTION5chain 'B' and (resseq 61:94)B61 - 94
6X-RAY DIFFRACTION6chain 'B' and (resseq 95:119)B95 - 119
7X-RAY DIFFRACTION7chain 'B' and (resseq 120:194)B120 - 194
8X-RAY DIFFRACTION8chain 'B' and (resseq 195:209)B195 - 209
9X-RAY DIFFRACTION9chain 'B' and (resseq 210:223)B210 - 223
10X-RAY DIFFRACTION10chain 'B' and (resseq 224:233)B224 - 233
11X-RAY DIFFRACTION11chain 'B' and (resseq 234:242)B234 - 242
12X-RAY DIFFRACTION12chain 'C' and (resseq 61:191)C61 - 191
13X-RAY DIFFRACTION13chain 'C' and (resseq 192:209)C192 - 209
14X-RAY DIFFRACTION14chain 'C' and (resseq 210:243)C210 - 243
15X-RAY DIFFRACTION15chain 'D' and (resseq 62:77)D62 - 77
16X-RAY DIFFRACTION16chain 'D' and (resseq 78:94)D78 - 94
17X-RAY DIFFRACTION17chain 'D' and (resseq 95:104)D95 - 104
18X-RAY DIFFRACTION18chain 'D' and (resseq 105:119)D105 - 119
19X-RAY DIFFRACTION19chain 'D' and (resseq 120:168)D120 - 168
20X-RAY DIFFRACTION20chain 'D' and (resseq 169:209)D169 - 209
21X-RAY DIFFRACTION21chain 'D' and (resseq 210:223)D210 - 223
22X-RAY DIFFRACTION22chain 'D' and (resseq 224:233)D224 - 233
23X-RAY DIFFRACTION23chain 'D' and (resseq 234:243)D234 - 243
24X-RAY DIFFRACTION24chain 'E' and (resseq 61:104)E61 - 104
25X-RAY DIFFRACTION25chain 'E' and (resseq 105:119)E105 - 119
26X-RAY DIFFRACTION26chain 'E' and (resseq 120:172)E120 - 172
27X-RAY DIFFRACTION27chain 'E' and (resseq 173:190)E173 - 190
28X-RAY DIFFRACTION28chain 'E' and (resseq 191:209)E191 - 209
29X-RAY DIFFRACTION29chain 'E' and (resseq 210:223)E210 - 223
30X-RAY DIFFRACTION30chain 'E' and (resseq 224:233)E224 - 233
31X-RAY DIFFRACTION31chain 'E' and (resseq 234:243)E234 - 243
32X-RAY DIFFRACTION32chain 'F' and (resseq 61:94)F61 - 94
33X-RAY DIFFRACTION33chain 'F' and (resseq 95:119)F95 - 119
34X-RAY DIFFRACTION34chain 'F' and (resseq 120:168)F120 - 168
35X-RAY DIFFRACTION35chain 'F' and (resseq 169:193)F169 - 193
36X-RAY DIFFRACTION36chain 'F' and (resseq 194:219)F194 - 219
37X-RAY DIFFRACTION37chain 'F' and (resseq 220:243)F220 - 243
38X-RAY DIFFRACTION38chain 'G' and (resseq 61:104)G61 - 104
39X-RAY DIFFRACTION39chain 'G' and (resseq 105:119)G105 - 119
40X-RAY DIFFRACTION40chain 'G' and (resseq 120:168)G120 - 168
41X-RAY DIFFRACTION41chain 'G' and (resseq 169:193)G169 - 193
42X-RAY DIFFRACTION42chain 'G' and (resseq 194:223)G194 - 223
43X-RAY DIFFRACTION43chain 'G' and (resseq 224:243)G224 - 243
44X-RAY DIFFRACTION44chain 'H' and (resseq 61:172)H61 - 172
45X-RAY DIFFRACTION45chain 'H' and (resseq 173:188)H173 - 188
46X-RAY DIFFRACTION46chain 'H' and (resseq 189:223)H189 - 223
47X-RAY DIFFRACTION47chain 'H' and (resseq 224:243)H224 - 243
48X-RAY DIFFRACTION48chain 'I' and (resseq 61:94)I61 - 94
49X-RAY DIFFRACTION49chain 'I' and (resseq 95:119)I95 - 119
50X-RAY DIFFRACTION50chain 'I' and (resseq 120:194)I120 - 194
51X-RAY DIFFRACTION51chain 'I' and (resseq 195:223)I195 - 223
52X-RAY DIFFRACTION52chain 'I' and (resseq 224:243)I224 - 243
53X-RAY DIFFRACTION53chain 'J' and (resseq 61:94)J61 - 94
54X-RAY DIFFRACTION54chain 'J' and (resseq 95:119)J95 - 119
55X-RAY DIFFRACTION55chain 'J' and (resseq 120:190)J120 - 190
56X-RAY DIFFRACTION56chain 'J' and (resseq 191:223)J191 - 223
57X-RAY DIFFRACTION57chain 'J' and (resseq 224:242)J224 - 242
58X-RAY DIFFRACTION58chain 'K' and (resseq 61:94)K61 - 94
59X-RAY DIFFRACTION59chain 'K' and (resseq 95:119)K95 - 119
60X-RAY DIFFRACTION60chain 'K' and (resseq 120:156)K120 - 156
61X-RAY DIFFRACTION61chain 'K' and (resseq 157:219)K157 - 219
62X-RAY DIFFRACTION62chain 'K' and (resseq 220:243)K220 - 243
63X-RAY DIFFRACTION63chain 'L' and (resseq 61:104)L61 - 104
64X-RAY DIFFRACTION64chain 'L' and (resseq 105:119)L105 - 119
65X-RAY DIFFRACTION65chain 'L' and (resseq 120:172)L120 - 172
66X-RAY DIFFRACTION66chain 'L' and (resseq 173:189)L173 - 189
67X-RAY DIFFRACTION67chain 'L' and (resseq 190:209)L190 - 209
68X-RAY DIFFRACTION68chain 'L' and (resseq 210:223)L210 - 223
69X-RAY DIFFRACTION69chain 'L' and (resseq 224:243)L224 - 243
70X-RAY DIFFRACTION70chain 'M' and (resseq 61:94)M61 - 94
71X-RAY DIFFRACTION71chain 'M' and (resseq 95:104)M95 - 104
72X-RAY DIFFRACTION72chain 'M' and (resseq 105:119)M105 - 119
73X-RAY DIFFRACTION73chain 'M' and (resseq 120:168)M120 - 168
74X-RAY DIFFRACTION74chain 'M' and (resseq 169:219)M169 - 219
75X-RAY DIFFRACTION75chain 'M' and (resseq 220:243)M220 - 243
76X-RAY DIFFRACTION76chain 'N' and (resseq 61:94)N61 - 94
77X-RAY DIFFRACTION77chain 'N' and (resseq 95:119)N95 - 119
78X-RAY DIFFRACTION78chain 'N' and (resseq 120:168)N120 - 168
79X-RAY DIFFRACTION79chain 'N' and (resseq 169:223)N169 - 223
80X-RAY DIFFRACTION80chain 'N' and (resseq 224:243)N224 - 243

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