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- PDB-6x27: Lon protease proteolytic domain complexed with bortezomib -

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Basic information

Entry
Database: PDB / ID: 6x27
TitleLon protease proteolytic domain complexed with bortezomib
ComponentsLon protease homolog, mitochondrial
KeywordsHYDROLASE/HYDROLASE inhibitor / covalent inhibitor / proteolytic domain / HYDROLASE / HYDROLASE-HYDROLASE inhibitor complex
Function / homology
Function and homology information


oxidation-dependent protein catabolic process / PH domain binding / endopeptidase La / G-quadruplex DNA binding / response to aluminum ion / mitochondrial DNA metabolic process / mitochondrial genome maintenance / ATP-dependent peptidase activity / protein quality control for misfolded or incompletely synthesized proteins / mitochondrial nucleoid ...oxidation-dependent protein catabolic process / PH domain binding / endopeptidase La / G-quadruplex DNA binding / response to aluminum ion / mitochondrial DNA metabolic process / mitochondrial genome maintenance / ATP-dependent peptidase activity / protein quality control for misfolded or incompletely synthesized proteins / mitochondrial nucleoid / insulin receptor substrate binding / chaperone-mediated protein complex assembly / DNA polymerase binding / regulation of peptidyl-tyrosine phosphorylation / negative regulation of insulin receptor signaling pathway / mitochondrion organization / proteolysis involved in protein catabolic process / response to hormone / ADP binding / protein catabolic process / single-stranded DNA binding / cellular response to oxidative stress / sequence-specific DNA binding / single-stranded RNA binding / response to hypoxia / mitochondrial matrix / serine-type endopeptidase activity / ATP hydrolysis activity / mitochondrion / nucleoplasm / ATP binding / membrane / identical protein binding / cytosol
Similarity search - Function
Lon protease homologue, chloroplastic/mitochondrial / Lon protease, bacterial/eukaryotic-type / Peptidase S16, active site / ATP-dependent serine proteases, lon family, serine active site. / Lon proteolytic domain profile. / Peptidase S16, Lon proteolytic domain / Lon protease / Lon protease (S16) C-terminal proteolytic domain / Lon protease, N-terminal domain superfamily / Lon N-terminal domain profile. ...Lon protease homologue, chloroplastic/mitochondrial / Lon protease, bacterial/eukaryotic-type / Peptidase S16, active site / ATP-dependent serine proteases, lon family, serine active site. / Lon proteolytic domain profile. / Peptidase S16, Lon proteolytic domain / Lon protease / Lon protease (S16) C-terminal proteolytic domain / Lon protease, N-terminal domain superfamily / Lon N-terminal domain profile. / Lon protease, N-terminal domain / ATP-dependent protease La (LON) substrate-binding domain / Found in ATP-dependent protease La (LON) / PUA-like superfamily / ATPase family associated with various cellular activities (AAA) / ATPase, AAA-type, core / Ribosomal protein S5 domain 2-type fold, subgroup / Ribosomal protein S5 domain 2-type fold / ATPases associated with a variety of cellular activities / AAA+ ATPase domain / P-loop containing nucleoside triphosphate hydrolase
Similarity search - Domain/homology
Chem-BO2 / Lon protease homolog, mitochondrial
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.12 Å
AuthorsLee, C.C. / Spraggon, G.
CitationJournal: J.Med.Chem. / Year: 2021
Title: Structure-Based Design of Selective LONP1 Inhibitors for Probing In Vitro Biology.
Authors: Kingsley, L.J. / He, X. / McNeill, M. / Nelson, J. / Nikulin, V. / Ma, Z. / Lu, W. / Zhou, V.W. / Manuia, M. / Kreusch, A. / Gao, M.Y. / Witmer, D. / Vaillancourt, M.T. / Lu, M. / ...Authors: Kingsley, L.J. / He, X. / McNeill, M. / Nelson, J. / Nikulin, V. / Ma, Z. / Lu, W. / Zhou, V.W. / Manuia, M. / Kreusch, A. / Gao, M.Y. / Witmer, D. / Vaillancourt, M.T. / Lu, M. / Greenblatt, S. / Lee, C. / Vashisht, A. / Bender, S. / Spraggon, G. / Michellys, P.Y. / Jia, Y. / Haling, J.R. / Lelais, G.
History
DepositionMay 20, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Apr 14, 2021Provider: repository / Type: Initial release
Revision 1.1Apr 21, 2021Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2May 5, 2021Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.3Oct 18, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Lon protease homolog, mitochondrial
B: Lon protease homolog, mitochondrial
C: Lon protease homolog, mitochondrial
D: Lon protease homolog, mitochondrial
E: Lon protease homolog, mitochondrial
F: Lon protease homolog, mitochondrial
G: Lon protease homolog, mitochondrial
H: Lon protease homolog, mitochondrial
I: Lon protease homolog, mitochondrial
J: Lon protease homolog, mitochondrial
K: Lon protease homolog, mitochondrial
L: Lon protease homolog, mitochondrial
hetero molecules


Theoretical massNumber of molelcules
Total (without water)291,68332
Polymers285,45912
Non-polymers6,22520
Water28,6621591
1
A: Lon protease homolog, mitochondrial
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,4113
Polymers23,7881
Non-polymers6232
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Lon protease homolog, mitochondrial
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,4113
Polymers23,7881
Non-polymers6232
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Lon protease homolog, mitochondrial
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,4113
Polymers23,7881
Non-polymers6232
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Lon protease homolog, mitochondrial
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,1722
Polymers23,7881
Non-polymers3841
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
E: Lon protease homolog, mitochondrial
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,1722
Polymers23,7881
Non-polymers3841
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
F: Lon protease homolog, mitochondrial
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,4113
Polymers23,7881
Non-polymers6232
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
7
G: Lon protease homolog, mitochondrial
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,2653
Polymers23,7881
Non-polymers4762
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
8
H: Lon protease homolog, mitochondrial
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,4113
Polymers23,7881
Non-polymers6232
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
9
I: Lon protease homolog, mitochondrial
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,4113
Polymers23,7881
Non-polymers6232
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
10
J: Lon protease homolog, mitochondrial
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,1722
Polymers23,7881
Non-polymers3841
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
11
K: Lon protease homolog, mitochondrial
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,1722
Polymers23,7881
Non-polymers3841
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
12
L: Lon protease homolog, mitochondrial
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,2653
Polymers23,7881
Non-polymers4762
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)175.373, 175.373, 206.189
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number96
Space group name H-MP43212

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Components

#1: Protein
Lon protease homolog, mitochondrial / LONHs / Lon protease-like protein / LONP / Mitochondrial ATP-dependent protease Lon / Serine protease 15


Mass: 23788.221 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: LONP1, PRSS15 / Production host: Escherichia coli (E. coli) / References: UniProt: P36776, endopeptidase La
#2: Chemical
ChemComp-BO2 / N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE / BORTEZOMIB / Bortezomib


Mass: 384.237 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C19H25BN4O4 / Feature type: SUBJECT OF INVESTIGATION / Comment: medication, anticancer*YM
#3: Chemical
ChemComp-1PE / PENTAETHYLENE GLYCOL / PEG400 / Polyethylene glycol


Mass: 238.278 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C10H22O6 / Comment: precipitant*YM
#4: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


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


Mass: 18.015 Da / Num. of mol.: 1591 / 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: 2.78 Å3/Da / Density % sol: 55.71 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 4 / Details: 5.0% polyethylene glycol 6000, 0.1M citric acid

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 5.0.3 / Wavelength: 0.9765 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Jul 20, 2016
RadiationMonochromator: Si(220) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9765 Å / Relative weight: 1
ReflectionResolution: 2.12→50 Å / Num. obs: 180816 / % possible obs: 100 % / Redundancy: 14.7 % / Rmerge(I) obs: 0.215 / Rpim(I) all: 0.058 / Rrim(I) all: 0.223 / Χ2: 1.055 / Net I/σ(I): 4.1 / Num. measured all: 2654083
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique obsCC1/2Rpim(I) allRrim(I) allΧ2% possible all
2.12-2.1411.71.04759140.7940.3181.0950.72199.7
2.14-2.1713.11.04859440.8320.31.0910.714100
2.17-2.213.71.01359840.8470.2831.0520.732100
2.2-2.2214.80.99459500.8630.2681.030.733100
2.22-2.25150.9159710.8920.2430.9420.768100
2.25-2.28150.78159510.9210.2080.8080.765100
2.28-2.32150.71359830.930.190.7380.764100
2.32-2.3515.10.63559480.9420.1690.6570.769100
2.35-2.3915.10.59559590.9470.1580.6160.775100
2.39-2.4315.10.58959960.9470.1570.610.776100
2.43-2.4715.10.54459530.9550.1450.5630.78100
2.47-2.51150.53559970.9540.1420.5540.793100
2.51-2.5615.10.48559700.9590.1290.5020.791100
2.56-2.61150.44359950.9690.1180.4590.798100
2.61-2.6715.10.38759750.9750.1030.4010.832100
2.67-2.73150.34960250.980.0930.3610.845100
2.73-2.8150.31959760.9830.0850.330.865100
2.8-2.88150.2760190.9880.0720.2790.9100
2.88-2.96150.23360110.990.0620.2410.942100
2.96-3.06150.20559950.9920.0550.2130.97100
3.06-3.17150.18160270.9940.0480.1871.025100
3.17-3.29150.16560430.9940.0440.171.074100
3.29-3.4414.90.1460550.9960.0370.1451.151100
3.44-3.6214.90.11960380.9960.0320.1231.362100
3.62-3.8514.80.11560650.9970.0310.1191.712100
3.85-4.1514.60.11660920.9960.0310.122.082100
4.15-4.5714.40.10361080.9970.0280.1072.495100
4.57-5.2314.40.09461560.9970.0260.0972.111100
5.23-6.5814.20.09162120.9980.0250.0941.214100
6.58-5014.20.05165040.9990.0140.0531.28399.9

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Processing

Software
NameVersionClassification
SCALEPACKdata scaling
PHENIX1.17_3644refinement
PDB_EXTRACT3.25data extraction
HKL-2000data reduction
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6WYS
Resolution: 2.12→46.04 Å / SU ML: 0.19 / Cross valid method: THROUGHOUT / σ(F): 1.36 / Phase error: 17.52 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.1941 8832 4.89 %
Rwork0.1572 171844 -
obs0.159 180676 99.96 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 107.13 Å2 / Biso mean: 26.2282 Å2 / Biso min: 3.56 Å2
Refinement stepCycle: final / Resolution: 2.12→46.04 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16771 0 526 1591 18888
Biso mean--27.5 35.89 -
Num. residues----2249
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.12-2.140.24112920.19375592588499
2.14-2.170.25083080.185756355943100
2.17-2.20.23572960.181456955991100
2.2-2.220.23173050.180156315936100
2.22-2.250.22962990.176256825981100
2.25-2.280.22532810.171656665947100
2.28-2.320.21673100.16956585968100
2.32-2.350.22922780.160256885966100
2.35-2.390.19162660.15656885954100
2.39-2.430.20612980.15956955993100
2.43-2.470.21633060.161656445950100
2.47-2.510.20513100.162356956005100
2.51-2.560.18562910.159356765967100
2.56-2.610.22012700.163157185988100
2.61-2.670.2113170.158856665983100
2.67-2.730.21772610.165757506011100
2.73-2.80.21083010.160556805981100
2.8-2.880.19052800.154257416021100
2.88-2.960.18863000.148656985998100
2.96-3.060.17773080.152556936001100
3.06-3.170.20362960.161457306026100
3.17-3.290.20572870.160657566043100
3.29-3.440.20743040.156357466050100
3.44-3.630.17632860.150757476033100
3.63-3.850.17893050.142857626067100
3.85-4.150.17042910.133658006091100
4.15-4.570.14032970.120657976094100
4.57-5.230.15782910.13558656156100
5.23-6.580.20023000.180259036203100
6.58-46.040.18962980.1886147644599
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
13.8938-0.97633.57331.5448-0.3785.8112-0.04010.15910.32350.08-0.0064-0.2986-0.31490.38930.00750.122-0.00210.02110.1522-0.01540.181179.9599-40.5323-105.2008
22.24841.19931.42414.05041.30874.8706-0.1821-0.7393-0.33860.65130.0268-0.0827-0.01520.08810.10560.18580.03110.02880.35840.0690.188472.1731-49.3235-92.9375
32.6255-3.16871.69596.0288-1.39614.4583-0.1873-0.2441-0.21720.36950.1357-0.05470.251-0.10810.02960.1373-0.02990.00850.13830.01080.137674.6767-57.6622-100.7677
46.6236-5.6276-0.19146.89510.82472.1799-0.3003-0.4555-0.44680.70260.26690.10470.36180.19130.0620.19850.0257-0.03810.23510.00440.168780.0665-54.6776-91.5281
51.341-0.30770.09551.27240.07091.4236-0.036-0.00160.0488-0.01230.0446-0.1221-0.00690.17730.00060.0922-0.01350.01470.1284-0.01380.122278.6164-49.5059-106.3831
66.2741-0.36281.04221.41540.97033.9979-0.09150.0650.5347-0.31190.0365-0.28-0.63250.04610.08690.1479-0.03030.05570.20220.01950.190181.1501-39.2615-118.2402
71.8396-0.53810.61112.475-3.33916.34970.07760.1374-0.0148-0.1463-0.1183-0.11660.15260.3170.0560.11680.02770.05010.1677-0.03720.167884.2798-50.4042-118.6369
83.6618-2.90321.88427.3996-2.76012.296-0.1591-0.24960.17520.24360.11850.1456-0.2050.12820.06680.1052-0.02340.0030.1857-0.03110.162714.2361-23.9567-92.3022
94.21-1.16641.31252.8019-0.45273.5724-0.09970.38740.1358-0.3119-0.00380.0945-0.1155-0.0340.05950.1914-0.0266-0.0130.16970.01110.158213.4107-28.9201-108.3168
106.15722.51424.08761.15852.15334.5365-0.30610.31410.2193-0.43280.24790.3553-0.711-0.03690.0450.2637-0.0009-0.10030.21630.05180.31679.9175-20.1181-110.9879
111.2050.30280.211.8171-0.36381.4228-0.0202-0.03610.0297-0.02350.0450.2121-0.0471-0.1698-0.01340.10770.01440.00410.1704-0.0120.178710.4303-29.6794-98.346
128.8137-5.803-3.82324.46093.40915.7094-0.2009-0.49620.2860.3790.2513-0.10430.12450.079-0.12430.1446-0.01060.03970.2415-0.00690.161310.992-32.44-82.8166
131.7237-0.87361.1642.4649-2.93286.0909-0.0228-0.0421-0.08980.08440.16080.4037-0.0379-0.502-0.12680.0909-0.00990.040.2391-0.01910.27722.4233-36.1334-89.7872
142.3793-1.27241.6171.2583-1.41876.8264-0.2198-0.2530.20750.21390.13920.0593-0.3766-0.0010.05740.14080.0039-0.02360.1624-0.03820.179867.1105-23.9073-81.6508
156.0942-0.96122.08955.2127-1.98728.0669-0.2862-0.3427-0.57140.64050.2311-0.30620.28780.00640.06660.19730.01580.00790.1577-0.01540.204465.1846-40.0293-79.9534
166.8451-0.81985.34244.021-0.95946.2454-0.0842-0.0477-0.29270.0970.1424-0.21610.01860.1055-0.1370.1154-0.00230.00890.1169-0.01270.088575.4915-39.1296-86.3431
173.4529-3.37810.5743.3316-0.55290.4335-0.2418-0.1837-0.31940.32170.14850.06960.04140.06660.17960.18260.02360.00030.24410.0320.171973.2734-39.971-75.862
180.892-0.3117-0.0540.7066-0.37630.8771-0.0879-0.13450.11070.11020.0122-0.1549-0.13540.11770.04160.1506-0.0103-0.04870.1512-0.02260.158573.0294-28.8413-86.2994
196.12933.87852.32983.74453.78537.43310.0075-0.10680.74420.0976-0.11250.0698-0.4162-0.22020.15950.2021-0.0194-0.06150.114-0.0080.271970.7165-14.034-90.2566
200.9660.02831.04925.0606-2.25842.5481-0.18030.10490.35240.1053-0.1667-0.4237-0.22140.24060.28610.1354-0.0636-0.0440.20490.0030.280580.6485-19.2289-92.0939
213.35211.0173-0.79811.39590.93171.462-0.33250.34980.03720.4807-0.1443-0.4045-0.57350.6791-1.57750.3213-0.0236-0.24910.2639-0.08380.485387.1375-31.9378-73.2783
226.5795-5.03781.69514.6264-1.93442.22430.04220.1578-0.147-0.3349-0.06970.23570.11360.15290.04260.2059-0.0581-0.00090.13750.01970.145839.3217-76.8666-101.4975
232.1543-0.52870.66944.5794-2.62184.88310.0006-0.07420.06440.2613-0.0514-0.1866-0.13060.17560.02940.1508-0.0097-0.00430.1091-0.01820.140243.2933-70.0056-87.0273
241.82242.3914-2.78466.7199-5.89165.81280.2334-0.381-0.1910.4656-0.506-0.3505-0.2621.07090.36950.1953-0.00960.01110.20480.00190.19449.5144-77.0378-86.3154
251.23520.04570.330.8846-0.47671.10970.0238-0.0322-0.1096-0.09280.01390.07790.1083-0.0528-0.04070.1881-0.03650.01120.10810.01040.166133.9038-75.3672-95.9277
262.9531-1.21531.38012.1484-1.53911.8760.1937-0.2817-0.3938-0.14240.06940.39360.3723-0.3709-0.21280.2566-0.0989-0.00660.180.04910.265424.0074-79.7534-93.9577
271.5873-1.10220.27684.1649-4.01594.43750.00630.140.19220.2059-0.037-0.1092-0.22140.2144-0.00030.162-0.0059-0.01060.1159-0.02070.161639.2616-5.8181-98.2468
284.3562-1.12890.19251.3550.24532.34240.02950.30690.2355-0.2049-0.08510.0424-0.0237-0.22970.03650.202-0.0282-0.03330.13550.01390.16327.0337-13.0256-106.2115
292.6783-0.6035-0.68491.6826-0.44991.59670.06570.1910.1861-0.16070.01620.143-0.0738-0.2097-0.05010.1779-0.0038-0.02240.1231-0.00710.148230.9615-7.94-105.8036
301.61660.099-0.16950.6335-0.09212.5885-0.0369-0.03350.30210.00360.03310.1824-0.154-0.1477-0.00280.1550.0249-0.01640.1166-0.00850.209127.6291-6.7323-94.1055
313.45481.4281-0.10194.6425-0.37914.5827-0.0675-0.23850.36620.09370.1293-0.1005-0.20120.3055-0.09380.19130.0181-0.00540.1395-0.06930.140139.0573-6.2071-84.5463
321.6626-0.21871.99010.7507-0.8784.9108-0.0864-0.22020.15210.08420.0570.1038-0.3459-0.39280.02270.17890.03880.02360.1369-0.05480.200927.6639-4.162-85.1494
335.7086-1.77952.23112.6061-1.42771.50280.15230.28440.0136-0.117-0.2087-0.1499-0.11590.29850.09480.1909-0.00470.0610.1522-0.01640.153966.1987-67.1235-114.8486
343.1078-0.51920.31933.8833-0.99153.12810.0531-0.2795-0.09430.2785-0.0681-0.06970.15460.026-0.02320.1606-0.00720.00370.1519-0.00270.085859.4776-70.2912-100.0001
350.79431.3791-1.36992.4328-2.3232.42290.1677-0.4501-0.25110.3215-0.1476-0.33740.05860.40010.06220.26310.0078-0.08590.25660.04860.26668.4704-72.9992-96.7445
361.58760.33310.30791.7886-0.04370.79630.04490.0365-0.137-0.06140.0015-0.14730.11150.1149-0.03840.1280.00480.01280.1053-0.01410.128960.346-72.3604-110.3144
375.8451-1.5114-0.63614.52661.82386.32210.05270.42750.0228-0.438-0.0436-0.1932-0.10680.0384-0.01990.2128-0.00190.04190.1189-0.03920.129758.9474-70.7875-125.6733
381.78-0.55331.831.2367-0.93845.52630.05740.0874-0.2753-0.162-0.0036-0.00390.43250.051-0.05290.2159-0.00060.00460.0872-0.06370.201555.8314-80.2207-120.3593
393.1685-0.07343.82381.604-1.26957.12950.0060.1733-0.1349-0.21310.02720.14390.15690.1974-0.06070.21460.00910.04010.1333-0.01120.146355.252-39.5236-137.2926
403.0299-0.33810.38163.0685-0.96583.1730.06740.13340.2532-0.21410.00340.2246-0.289-0.1633-0.08680.19460.0464-0.02250.1238-0.00940.152247.4536-26.1395-132.3229
411.80610.10750.89524.0528-1.46112.89240.01850.08260.0133-0.39820.06640.3056-0.0011-0.2249-0.11520.19430.02240.0010.1725-0.02330.139746.5705-31.5078-135.6231
421.663-0.47780.34331.4497-0.53070.20930.00710.18060.0326-0.2115-0.0221-0.0603-0.01420.12770.00820.22190.00690.03470.17620.02460.11460.5725-31.5784-136.9818
433.8941-2.4821.76092.1187-1.36063.14810.01250.3210.3022-0.137-0.1306-0.3-0.0590.3050.10370.1826-0.02120.07060.20650.05740.171469.5573-29.4706-137.2471
441.59140.16671.02723.8155-3.645.48150.0784-0.1897-0.17540.16110.09110.3144-0.0834-0.3152-0.18190.17370.01310.0190.1728-0.04950.15240.6257-33.8367-68.3237
453.42590.18760.14813.70970.08612.3117-0.0211-0.2486-0.3350.13230.0321-0.20260.19410.06790.01330.16110.03220.01970.13660.00970.148955.2755-39.3733-72.3039
464.94923.06675.71813.84542.91277.09080.1005-0.2212-1.00160.16460.2599-0.54870.41210.2488-0.27870.21880.03580.01150.25220.05790.241855.3667-45.1418-64.4816
471.0601-0.04050.01451.6020.06020.6112-0.0041-0.16340.01120.1203-0.02470.0138-0.0642-0.010.02870.16910.005-0.00160.1639-0.02270.105446.6997-29.0066-69.2522
481.9605-2.26260.61543.7673-1.05751.1934-0.1117-0.20690.18560.39650.0818-0.2011-0.20530.08560.03370.2543-0.0053-0.03410.1947-0.06860.129948.0965-17.8217-66.2149
497.31821.42145.81889.0391.18374.90390.3308-1.4893-0.71171.85090.0994-0.494-0.29511.1462-0.40940.72620.0205-0.03870.87090.050.308957.5096-30.849-50.9046
505.2737-4.3042.05444.5986-1.58152.3392-0.0078-0.2448-0.28150.22680.09320.3128-0.0556-0.263-0.02270.1489-0.0567-0.03990.2091-0.00010.21639.5311-50.069-109.4216
512.8796-2.34482.8946.3838-2.76355.3233-0.21860.33170.4638-0.08520.1206-0.0969-0.7133-0.0660.16810.1854-0.0232-0.00680.22280.01240.174217.8884-38.3128-116.2219
523.4673-0.5723.57852.0366-0.17294.2832-0.07220.17580.0631-0.15110.0579-0.1183-0.4427-0.01570.19580.1682-0.0148-0.02130.20560.01230.195616.9472-45.8507-125.406
533.67031.65883.69851.75242.16333.9916-0.44880.43150.3274-0.31730.08920.194-0.82920.10840.4620.23360.0073-0.06760.2578-0.01110.2449.6241-38.2315-123.5783
542.4338-1.09870.70776.0614.27186.2171-0.1189-0.1027-0.08990.45080.23230.06460.53160.2267-0.18450.1211-0.0202-0.03840.12240.02050.18719.7253-48.2144-108.3324
550.1705-0.05620.29241.6997-0.23741.05260.0583-0.0361-0.1116-0.125-0.04730.21540.0536-0.16870.00440.1461-0.0427-0.06930.20570.00140.200310.9789-53.0217-120.7342
560.7917-1.2002-0.27583.65320.21483.31910.107-0.2922-0.37110.2-0.08210.30640.2679-0.2943-0.01380.1741-0.0811-0.0260.18730.02420.257610.9216-63.304-107.5879
571.7680.05840.60543.5256-2.23372.02450.2473-0.0517-0.3209-0.35670.01180.29730.4491-0.1376-0.1440.2087-0.078-0.09370.2068-0.01030.288511.7359-68.0253-116.0495
586.95981.4498-1.76615.5812.06674.22380.17020.8255-0.1816-0.81070.07090.61070.1492-0.68340.09280.2363-0.0813-0.13360.27160.02220.31885.5666-56.3911-125.9131
596.1989-0.93122.73720.28-0.93913.78960.13370.1532-0.3282-0.09590.03630.17160.2594-0.1891-0.15460.234-0.0256-0.04050.167-0.04310.162130.4766-58.2038-132.0239
603.1382-0.1507-0.15272.6991-0.42193.39130.02440.24220.357-0.280.04370.1181-0.1839-0.2208-0.00770.18510.0074-0.03630.13790.00850.183334.2954-41.9459-134.8033
612.28140.0405-0.41021.4732-0.84324.1740.07210.18230.1396-0.15710.08810.3123-0.1648-0.4236-0.16840.1869-0.013-0.06030.1758-0.00930.229.2136-45.7871-133.3735
620.7593-0.6294-0.43441.5383-0.26260.63140.0270.1725-0.0883-0.30650.00650.11310.1047-0.129-0.03710.2691-0.019-0.05880.208-0.04470.135137.3682-56.2237-138.2223
631.6613-1.73370.85864.1631-1.23241.04870.21810.3505-0.121-0.5864-0.20120.05280.1130.0534-0.03680.3319-0.0118-0.00190.2165-0.06030.127443.5629-61.2403-142.6894
640.9355-2.07521.60346.454-3.41964.5240.07550.0671-0.16690.02330.06770.24010.3088-0.2398-0.13710.176-0.05250.03910.19630.00260.143126.6726-60.1589-78.1832
657.7162-4.20235.64063.7394-5.40768.1180.31010.0174-0.3091-0.0923-0.2624-0.09720.38770.69540.07380.22580.01940.03030.2372-0.01910.214542.1827-59.0871-80.2757
664.7011-1.04111.75466.1884-4.06653.03970.0422-0.32460.02080.3627-0.0451-0.1539-0.26860.15940.03770.1231-0.00230.00520.1263-0.02570.160841.166-52.4324-70.2398
671.5683-0.55020.83162.1142-0.6845.89430.0226-0.0933-0.13760.18110.0176-0.04480.38770.223-0.05050.1761-0.00130.0240.13490.0180.156237.3327-59.4881-73.5824
686.5921-3.1415-2.04254.59261.37441.3939-0.3088-0.3562-0.4420.54170.22240.19520.1207-0.19150.05820.3065-0.07660.04780.27750.060.177624.6327-61.4634-67.3221
692.8004-0.59640.37491.37910.31731.3167-0.0774-0.0215-0.00380.07450.03930.0819-0.0276-0.26470.04610.1751-0.01420.05080.20250.020.097424.2768-48.033-73.5399
705.8128-2.47072.43361.6425-1.43383.0371-0.1465-0.48870.01580.28440.17690.2115-0.0849-0.3269-0.0250.18790.00780.08260.248-0.01770.151917.217-45.9833-69.0375
716.4482-0.1872-0.45854.00221.73914.16640.1934-0.7654-0.32891.01960.10750.30490.1094-0.24-0.14180.3483-0.00670.08150.31710.06270.149828.5888-55.2107-60.8865
721.4112-1.87262.20852.7967-1.68367.73490.12770.1722-0.0167-0.1047-0.183-0.2369-0.21860.27260.0190.1363-0.00840.00510.12540.04170.228760.1538-13.6317-120.4077
732.1789-0.33810.4613.5228-1.40992.30080.06340.1898-0.0984-0.0077-0.08830.2592-0.1182-0.0776-0.02180.12670.0129-0.00370.1322-0.00420.10343.6877-11.0115-118.5926
743.7477-5.1978-0.9148.50670.54670.62430.33770.5566-0.0888-0.4973-0.5020.3222-0.0465-0.01790.14880.24810.0222-0.01960.17690.00580.173943.8756-8.8296-127.258
751.0224-0.26140.23721.27390.01640.9271-0.0010.06910.1416-0.0284-0.0532-0.1529-0.04770.08230.04770.1713-0.0150.00680.11330.03670.189657.0393-9.1315-114.5282
763.5335-0.58342.72821.4017-1.18743.1605-0.14960.10360.33120.1672-0.1134-0.2967-0.26590.2090.25070.2233-0.0597-0.02730.10820.00920.275762.038-1.0403-107.9827
773.6641-0.45680.89231.41881.90043.1879-0.24731.09950.7099-0.277-0.4111-0.5232-1.12960.52170.34040.427-0.02140.00880.35610.20940.535353.04598.2437-125.9997
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 754 through 785 )A754 - 785
2X-RAY DIFFRACTION2chain 'A' and (resid 786 through 807 )A786 - 807
3X-RAY DIFFRACTION3chain 'A' and (resid 808 through 828 )A808 - 828
4X-RAY DIFFRACTION4chain 'A' and (resid 829 through 843 )A829 - 843
5X-RAY DIFFRACTION5chain 'A' and (resid 844 through 894 )A844 - 894
6X-RAY DIFFRACTION6chain 'A' and (resid 895 through 908 )A895 - 908
7X-RAY DIFFRACTION7chain 'A' and (resid 909 through 948 )A909 - 948
8X-RAY DIFFRACTION8chain 'B' and (resid 754 through 785 )B754 - 785
9X-RAY DIFFRACTION9chain 'B' and (resid 786 through 828 )B786 - 828
10X-RAY DIFFRACTION10chain 'B' and (resid 829 through 843 )B829 - 843
11X-RAY DIFFRACTION11chain 'B' and (resid 844 through 894 )B844 - 894
12X-RAY DIFFRACTION12chain 'B' and (resid 895 through 908 )B895 - 908
13X-RAY DIFFRACTION13chain 'B' and (resid 909 through 948 )B909 - 948
14X-RAY DIFFRACTION14chain 'C' and (resid 755 through 785 )C755 - 785
15X-RAY DIFFRACTION15chain 'C' and (resid 786 through 807 )C786 - 807
16X-RAY DIFFRACTION16chain 'C' and (resid 808 through 828 )C808 - 828
17X-RAY DIFFRACTION17chain 'C' and (resid 829 through 844 )C829 - 844
18X-RAY DIFFRACTION18chain 'C' and (resid 845 through 894 )C845 - 894
19X-RAY DIFFRACTION19chain 'C' and (resid 895 through 908 )C895 - 908
20X-RAY DIFFRACTION20chain 'C' and (resid 909 through 946 )C909 - 946
21X-RAY DIFFRACTION21chain 'C' and (resid 947 through 957 )C947 - 957
22X-RAY DIFFRACTION22chain 'D' and (resid 755 through 785 )D755 - 785
23X-RAY DIFFRACTION23chain 'D' and (resid 786 through 828 )D786 - 828
24X-RAY DIFFRACTION24chain 'D' and (resid 829 through 844 )D829 - 844
25X-RAY DIFFRACTION25chain 'D' and (resid 845 through 908 )D845 - 908
26X-RAY DIFFRACTION26chain 'D' and (resid 909 through 949 )D909 - 949
27X-RAY DIFFRACTION27chain 'E' and (resid 755 through 785 )E755 - 785
28X-RAY DIFFRACTION28chain 'E' and (resid 786 through 828 )E786 - 828
29X-RAY DIFFRACTION29chain 'E' and (resid 829 through 869 )E829 - 869
30X-RAY DIFFRACTION30chain 'E' and (resid 870 through 894 )E870 - 894
31X-RAY DIFFRACTION31chain 'E' and (resid 895 through 908 )E895 - 908
32X-RAY DIFFRACTION32chain 'E' and (resid 909 through 949 )E909 - 949
33X-RAY DIFFRACTION33chain 'F' and (resid 754 through 785 )F754 - 785
34X-RAY DIFFRACTION34chain 'F' and (resid 786 through 828 )F786 - 828
35X-RAY DIFFRACTION35chain 'F' and (resid 829 through 843 )F829 - 843
36X-RAY DIFFRACTION36chain 'F' and (resid 844 through 894 )F844 - 894
37X-RAY DIFFRACTION37chain 'F' and (resid 895 through 908 )F895 - 908
38X-RAY DIFFRACTION38chain 'F' and (resid 909 through 948 )F909 - 948
39X-RAY DIFFRACTION39chain 'G' and (resid 755 through 785 )G755 - 785
40X-RAY DIFFRACTION40chain 'G' and (resid 786 through 828 )G786 - 828
41X-RAY DIFFRACTION41chain 'G' and (resid 829 through 856 )G829 - 856
42X-RAY DIFFRACTION42chain 'G' and (resid 857 through 908 )G857 - 908
43X-RAY DIFFRACTION43chain 'G' and (resid 909 through 948 )G909 - 948
44X-RAY DIFFRACTION44chain 'H' and (resid 755 through 785 )H755 - 785
45X-RAY DIFFRACTION45chain 'H' and (resid 786 through 828 )H786 - 828
46X-RAY DIFFRACTION46chain 'H' and (resid 829 through 843 )H829 - 843
47X-RAY DIFFRACTION47chain 'H' and (resid 844 through 908 )H844 - 908
48X-RAY DIFFRACTION48chain 'H' and (resid 909 through 946 )H909 - 946
49X-RAY DIFFRACTION49chain 'H' and (resid 947 through 957 )H947 - 957
50X-RAY DIFFRACTION50chain 'I' and (resid 754 through 785 )I754 - 785
51X-RAY DIFFRACTION51chain 'I' and (resid 786 through 807 )I786 - 807
52X-RAY DIFFRACTION52chain 'I' and (resid 808 through 828 )I808 - 828
53X-RAY DIFFRACTION53chain 'I' and (resid 829 through 844 )I829 - 844
54X-RAY DIFFRACTION54chain 'I' and (resid 845 through 856 )I845 - 856
55X-RAY DIFFRACTION55chain 'I' and (resid 857 through 894 )I857 - 894
56X-RAY DIFFRACTION56chain 'I' and (resid 895 through 908 )I895 - 908
57X-RAY DIFFRACTION57chain 'I' and (resid 909 through 938 )I909 - 938
58X-RAY DIFFRACTION58chain 'I' and (resid 939 through 949 )I939 - 949
59X-RAY DIFFRACTION59chain 'J' and (resid 754 through 785 )J754 - 785
60X-RAY DIFFRACTION60chain 'J' and (resid 786 through 828 )J786 - 828
61X-RAY DIFFRACTION61chain 'J' and (resid 829 through 856 )J829 - 856
62X-RAY DIFFRACTION62chain 'J' and (resid 857 through 908 )J857 - 908
63X-RAY DIFFRACTION63chain 'J' and (resid 909 through 949 )J909 - 949
64X-RAY DIFFRACTION64chain 'K' and (resid 754 through 785 )K754 - 785
65X-RAY DIFFRACTION65chain 'K' and (resid 786 through 807 )K786 - 807
66X-RAY DIFFRACTION66chain 'K' and (resid 808 through 828 )K808 - 828
67X-RAY DIFFRACTION67chain 'K' and (resid 829 through 869 )K829 - 869
68X-RAY DIFFRACTION68chain 'K' and (resid 870 through 879 )K870 - 879
69X-RAY DIFFRACTION69chain 'K' and (resid 880 through 908 )K880 - 908
70X-RAY DIFFRACTION70chain 'K' and (resid 909 through 938 )K909 - 938
71X-RAY DIFFRACTION71chain 'K' and (resid 939 through 949 )K939 - 949
72X-RAY DIFFRACTION72chain 'L' and (resid 754 through 785 )L754 - 785
73X-RAY DIFFRACTION73chain 'L' and (resid 786 through 828 )L786 - 828
74X-RAY DIFFRACTION74chain 'L' and (resid 829 through 844 )L829 - 844
75X-RAY DIFFRACTION75chain 'L' and (resid 845 through 908 )L845 - 908
76X-RAY DIFFRACTION76chain 'L' and (resid 909 through 946 )L909 - 946
77X-RAY DIFFRACTION77chain 'L' and (resid 947 through 956 )L947 - 956

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