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- PDB-7fql: Crystal Structure of human Legumain in complex with (2S)-N-[(1S)-... -

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Basic information

Entry
Database: PDB / ID: 7fql
TitleCrystal Structure of human Legumain in complex with (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[1-[4-[(2,4-difluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
ComponentsLegumain
KeywordsHYDROLASE / CYSTEINE PROTEASE / ALLOSTERIC INHIBITOR / ASPARAGINYL ENDOPEPTIDASE / ALZHEIMER'S DISEASE
Function / homology
Function and homology information


negative regulation of ERBB signaling pathway / legumain / vacuolar protein processing / renal system process / Vitamin D (calciferol) metabolism / receptor catabolic process / vitamin D metabolic process / self proteolysis / endolysosome lumen / : ...negative regulation of ERBB signaling pathway / legumain / vacuolar protein processing / renal system process / Vitamin D (calciferol) metabolism / receptor catabolic process / vitamin D metabolic process / self proteolysis / endolysosome lumen / : / dendritic spine organization / response to acidic pH / positive regulation of monocyte chemotaxis / Trafficking and processing of endosomal TLR / positive regulation of endothelial cell chemotaxis / negative regulation of multicellular organism growth / cellular response to hepatocyte growth factor stimulus / associative learning / protein maturation / endopeptidase activator activity / MHC class II antigen presentation / lysosomal lumen / positive regulation of mitotic cell cycle / cellular response to calcium ion / positive regulation of long-term synaptic potentiation / proteolysis involved in protein catabolic process / tau protein binding / antigen processing and presentation of exogenous peptide antigen via MHC class II / memory / cellular response to amyloid-beta / apical part of cell / late endosome / peptidase activity / negative regulation of neuron apoptotic process / lysosome / negative regulation of gene expression / cysteine-type endopeptidase activity / positive regulation of cell population proliferation / perinuclear region of cytoplasm / proteolysis / extracellular exosome / extracellular region / cytoplasm
Similarity search - Function
Asparaginyl endopeptidase / Legumain prodomain superfamily / : / Legumain, prodomain / Peptidase C13, legumain / Peptidase C13 family
Similarity search - Domain/homology
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.53 Å
AuthorsEhler, A. / Benz, J. / Bartels, B. / Rudolph, M.G.
Funding support Switzerland, 1items
OrganizationGrant numberCountry
F. Hoffmann-La Roche Switzerland
CitationJournal: To be published
Title: Crystal Structure of a human Legumain complex
Authors: Bartels, B. / Kuhn, B. / Benz, J. / Rudolph, M.G.
History
DepositionOct 5, 2022Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 11, 2023Provider: repository / Type: Initial release
Revision 2.0Nov 15, 2023Group: Atomic model / Data collection / Derived calculations
Category: atom_site / atom_site_anisotrop ...atom_site / atom_site_anisotrop / chem_comp_atom / chem_comp_bond / pdbx_validate_main_chain_plane / pdbx_validate_rmsd_angle / pdbx_validate_rmsd_bond / pdbx_validate_torsion / struct_conn
Item: _atom_site.auth_atom_id / _atom_site.label_atom_id ..._atom_site.auth_atom_id / _atom_site.label_atom_id / _atom_site_anisotrop.pdbx_auth_atom_id / _atom_site_anisotrop.pdbx_label_atom_id / _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_1 / _chem_comp_bond.atom_id_2 / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr2_label_atom_id
Revision 2.1Dec 25, 2024Group: Advisory / Derived calculations / Structure summary
Category: pdbx_entry_details / pdbx_modification_feature ...pdbx_entry_details / pdbx_modification_feature / pdbx_struct_sheet_hbond / pdbx_validate_close_contact / struct_conn / struct_sheet_range
Item: _pdbx_entry_details.has_protein_modification / _pdbx_struct_sheet_hbond.range_1_auth_comp_id ..._pdbx_entry_details.has_protein_modification / _pdbx_struct_sheet_hbond.range_1_auth_comp_id / _pdbx_struct_sheet_hbond.range_1_auth_seq_id / _pdbx_struct_sheet_hbond.range_1_label_comp_id / _pdbx_struct_sheet_hbond.range_1_label_seq_id / _pdbx_struct_sheet_hbond.range_2_auth_comp_id / _pdbx_struct_sheet_hbond.range_2_auth_seq_id / _pdbx_struct_sheet_hbond.range_2_label_comp_id / _pdbx_struct_sheet_hbond.range_2_label_seq_id / _struct_sheet_range.beg_auth_comp_id / _struct_sheet_range.beg_auth_seq_id / _struct_sheet_range.beg_label_comp_id / _struct_sheet_range.beg_label_seq_id / _struct_sheet_range.end_auth_comp_id / _struct_sheet_range.end_auth_seq_id / _struct_sheet_range.end_label_comp_id / _struct_sheet_range.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

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


Theoretical massNumber of molelcules
Total (without water)414,83936
Polymers407,0218
Non-polymers7,81828
Water00
1
A: Legumain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,5973
Polymers50,8781
Non-polymers7202
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Legumain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,8974
Polymers50,8781
Non-polymers1,0193
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Legumain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,6934
Polymers50,8781
Non-polymers8163
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Legumain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,5973
Polymers50,8781
Non-polymers7202
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
E: Legumain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)52,1185
Polymers50,8781
Non-polymers1,2404
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
F: Legumain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)52,0116
Polymers50,8781
Non-polymers1,1335
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
7
G: Legumain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)52,0116
Polymers50,8781
Non-polymers1,1335
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
8
H: Legumain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,9155
Polymers50,8781
Non-polymers1,0374
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)89.301, 131.935, 117.677
Angle α, β, γ (deg.)90.000, 90.250, 90.000
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein
Legumain / Asparaginyl endopeptidase / Protease / cysteine 1


Mass: 50877.672 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: LGMN, PRSC1 / Plasmid: pExpreS2.1_hLGMN(18-433)_C-VD-8xHis / Production host: Drosophila melanogaster (fruit fly) / Strain (production host): ExpreS2 / References: UniProt: Q99538, legumain
#2: Polysaccharide 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 424.401 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/1,2,1/[a2122h-1b_1-5_2*NCC/3=O]/1-1/a4-b1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}LINUCSPDB-CARE
#3: Chemical
ChemComp-WSN / N-[(2R)-4-amino-1-imino-4-oxobutan-2-yl]-1-(1-{4-[(2,4-difluorophenyl)methoxy]phenyl}cyclopropane-1-carbonyl)-L-prolinamide


Mass: 498.522 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C26H28F2N4O4 / Feature type: SUBJECT OF INVESTIGATION
#4: Sugar
ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0
#5: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: SO4
Has ligand of interestY
Has protein modificationY

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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: 1.76 Å3/Da / Density % sol: 30.28 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.5
Details: 28.5mg/mL protein in 25mM HEPES/NaOH pH7, 300 mM NaCl, 200mM Trehalose incubated with 10-fold excess of ligand, then mixed 50-70% with 50-30% reservoir consisting of 20% v/v PEG smear broad, ...Details: 28.5mg/mL protein in 25mM HEPES/NaOH pH7, 300 mM NaCl, 200mM Trehalose incubated with 10-fold excess of ligand, then mixed 50-70% with 50-30% reservoir consisting of 20% v/v PEG smear broad, 0.1M MES/NaOH pH 6.5, total volume 200nL

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 1 Å
DetectorType: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Jun 11, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.53→53.06 Å / Num. obs: 89638 / % possible obs: 99.1 % / Redundancy: 3.463 % / Biso Wilson estimate: 45.48 Å2 / CC1/2: 0.993 / Rmerge(I) obs: 0.211 / Rrim(I) all: 0.25 / Χ2: 0.78 / Net I/σ(I): 4.18 / Num. measured all: 310382 / Scaling rejects: 139
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. measured obsNum. possibleNum. unique obsRrim(I) all% possible allCC1/2
2.53-2.63.5766.1770.2423832667566657.2799.9
2.6-2.673.555.60.322920648564576.59699.6
2.67-2.753.4964.10.422079632663164.84399.80.15
2.75-2.833.4173.6030.4620865611661074.2899.90.167
2.83-2.933.2742.3210.6819462595659452.78699.80.319
2.93-3.033.41.8980.8919624577557722.26199.90.405
3.03-3.143.6651.3511.2820452558655801.58899.90.666
3.14-3.273.6430.9581.8219407533653271.12899.80.727
3.27-3.423.6110.6282.6918443512451070.74199.70.844
3.42-3.583.5580.4363.617465492349080.51599.70.912
3.58-3.783.4840.3034.7716118466046260.35999.30.947
3.78-4.013.3820.2046.114932443844150.24299.50.973
4.01-4.283.1410.1427.4712851416540910.17298.20.983
4.28-4.633.3070.1119.4112469386037710.13397.70.988
4.63-5.073.5150.09211.1712201358834710.10996.70.992
5.07-5.673.490.08811.7210949322931370.10597.20.991
5.67-6.543.4520.083129647285727950.09897.80.99
6.54-8.013.150.06613.827393242023470.079970.993
8.01-11.333.2490.04917.965825189617930.05894.60.995
11.33-49.033.4210.0419.553448106010080.04795.10.997

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Processing

Software
NameVersionClassificationNB
XSCALEdata scaling
PHENIXdev_4230refinement
PDB_EXTRACT3.27data extraction
XDSdata reduction
XSCALEdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: inhouse model

Resolution: 2.53→49.03 Å / SU ML: 0.28 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 28.4 / Stereochemistry target values: ML
Details: 10 chains in the a.u. ligand has different orientations of the terminal difluorophenyl group. Also some variations of the ether group conformations. THR146-147SNN peptide bond has bad ...Details: 10 chains in the a.u. ligand has different orientations of the terminal difluorophenyl group. Also some variations of the ether group conformations. THR146-147SNN peptide bond has bad geometry, despite meticulous parameterization in phenix.
RfactorNum. reflection% reflectionSelection details
Rfree0.2515 2310 4.96 %RANDOM
Rwork0.192 44265 --
obs0.1949 46575 51.52 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 122.37 Å2 / Biso mean: 44.5462 Å2 / Biso min: 18.87 Å2
Refinement stepCycle: final / Resolution: 2.53→49.03 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16801 0 524 0 17325
Biso mean--47.96 --
Num. residues----2090
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 16

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.53-2.590.382130.343636391
2.59-2.650.4086140.32571711853
2.65-2.720.3048210.34474074288
2.72-2.790.2466360.314659663211
2.79-2.870.3951260.298977580114
2.87-2.960.3402460.30731004105019
2.96-3.070.4223850.31451445153027
3.07-3.190.38031010.28252491259246
3.19-3.340.32421520.24433123327559
3.34-3.510.30062160.22633667388369
3.51-3.730.29032210.20194155437677
3.74-4.020.23592380.18144773501189
4.02-4.430.22732740.160953875661100
4.43-5.070.20082800.149253975677100
5.07-6.380.22682880.186253945682100
6.38-49.030.24023090.189454445753100
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)
11.334-0.14980.0791.8563-0.72571.039-0.0652-0.14550.22860.19260.12120.2006-0.1590.05040.02060.2367-0.21530.08310.2344-0.04940.255176.415876.400294.3836
21.5184-0.02270.19650.90960.43791.6845-0.30980.09120.2029-0.13050.14380.1153-0.2844-0.010.01080.3346-0.0225-0.02430.15160.00130.330874.282480.652583.8756
31.1077-0.07430.05370.773-0.24371.0453-0.00230.270.3464-0.2342-0.0501-0.5409-0.22420.3190.03280.368-0.28660.08180.36120.02630.499988.573482.007180.5963
41.0327-0.1781-0.10571.25540.17720.2998-0.0513-0.23290.32210.29420.0277-0.3612-0.2720.2470.04640.4897-0.3289-0.06580.3888-0.13960.55191.514581.685496.5899
52.73351.0165-0.98635.1388-2.01692.207-0.04320.1009-0.0098-0.4890.2016-0.20280.17440.3705-0.16150.217-0.0312-0.00850.2829-0.03390.138388.93313.756199.0486
64.75781.88192.21994.22610.53431.96680.02380.7195-0.3344-0.45160.0453-0.2350.5319-0.1351-0.0430.4765-0.11970.02110.5547-0.07680.178484.39889.559392.3148
72.01220.4146-0.12431.8170.38971.20070.13120.2511-0.0055-0.42290.21790.07450.1104-0.0941-0.09440.4049-0.2172-0.28740.35740.07260.313375.89649.243102.1552
82.55290.63470.80530.46610.41431.14020.1283-0.5472-0.18380.17830.0304-0.15220.18390.1164-0.18910.382-0.1541-0.27660.46830.04820.409882.90945.6499117.9611
92.73160.3591-0.06681.5716-0.10681.95210.2399-0.2792-0.3568-0.1563-0.0786-0.17530.30780.1553-0.12370.3526-0.1507-0.2120.31730.08110.398779.90421.8988111.6835
101.2328-1.5612-0.62053.57431.17393.0159-0.11130.21030.2713-0.4139-0.0706-0.5319-0.21580.22330.13880.1906-0.0773-0.02650.28720.07160.243662.9558109.730264.3874
112.6369-0.18370.87465.49881.31614.3961-0.08670.21360.2306-0.3783-0.23260.0172-0.1291-0.05920.22430.2136-0.1420.0580.27960.06110.167161.0468102.526255.8656
121.6094-0.878-0.79872.0240.352.4115-0.1365-0.08910.240.0250.0175-0.1601-0.33140.0110.08980.299-0.0689-0.13040.27060.01770.213656.8743114.112773.603
132.7268-0.5063-1.81014.1114-1.22223.4273-0.28690.16790.2533-0.1956-0.1527-0.0633-0.1331-0.13260.20350.45440.1101-0.19250.3442-0.00510.177346.4668118.616870.1015
141.26270.60550.02620.3750.22420.68180.03350.0135-0.4926-0.05390.0720.04950.3712-0.19740.14690.2749-0.2052-0.07590.2102-0.07970.502965.232842.247377.0351
150.9304-0.3293-0.10840.3317-0.31430.594-0.05120.1025-0.18270.0167-0.01870.27650.1502-0.17730.06140.2851-0.2185-0.03660.176-0.00660.411958.124854.805478.9878
166.1916-0.89282.88311.384-0.80652.1143-0.0755-0.148-0.1257-0.07810.08410.1290.0597-0.1858-0.00280.4739-0.06480.1810.18370.06590.317264.284947.241681.9154
173.1476-1.42332.2350.9481-1.8145.42660.00220.0551-0.5330.1617-0.038-0.5835-0.21830.37610.05280.2947-0.0906-0.08910.2535-0.08390.485681.457540.938382.7288
180.16930.2364-0.24632.3501-0.08982.23120.18650.0006-0.47530.4216-0.1188-0.40270.35530.2904-0.00930.31530.0011-0.08270.1709-0.07740.362375.417441.308376.5131
192.31541.21581.23154.35971.12391.66040.1660.1588-0.69090.19790.0814-0.56020.22960.2003-0.27080.5024-0.05820.01270.3119-0.25020.449682.214236.358572.2394
201.1419-1.49110.18554.6081-0.12670.978-0.05350.181-0.0995-0.7660.111-0.3060.29680.1003-0.29060.5115-0.10080.00920.381-0.29990.485678.198840.532561.8508
211.3908-0.0884-1.77212.73030.48052.31010.02240.683-0.16720.09520.18070.22260.2553-0.0968-0.0720.3613-0.0835-0.18070.3523-0.09970.434460.160755.610165.7802
220.15340.4880.10611.5620.19011.11350.05640.3038-0.4527-0.23210.2115-0.18010.4590.0114-0.07660.5563-0.2464-0.07480.4408-0.27850.650861.350536.579761.7991
230.15030.18250.04421.26470.39081.36620.05830.1763-0.3096-0.23520.043-0.08730.30010.0176-0.06760.4926-0.1247-0.05390.3999-0.34450.596869.303533.641562.3662
240.8107-0.1482-0.01940.8558-0.81230.85910.07870.43260.0427-0.5190.0994-0.06820.20170.09820.02080.5645-0.18720.09990.5144-0.03630.098465.677769.460244.6314
250.4822-0.38930.34461.098-0.03770.31590.02950.38270.0958-0.66420.1361-0.32860.42680.295-0.04140.628-0.08440.13560.6756-0.08780.222773.266864.741742.6502
260.7094-0.20840.14240.64070.29981.11270.06620.32770.0653-0.3133-0.0491-0.25870.02440.23820.16160.4005-0.16120.18010.492-0.04040.202878.287267.236147.6749
271.3942-0.0361-1.50622.7162-2.01343.17860.03520.2348-0.2251-0.6257-0.0812-1.08880.33950.66570.06390.45030.03430.10430.6446-0.1110.537587.181564.461453.7284
282.79730.09410.12253.0628-0.48341.92510.21610.09640.3246-0.104-0.1043-0.59590.03920.4404-0.09560.4092-0.08850.17310.4635-0.08990.293383.492473.257556.104
291.8829-0.03820.06081.2257-0.15352.1796-0.0724-0.240.10720.16470.0511-0.07040.0857-0.1191-0.05340.6093-0.10370.07950.2994-0.04070.178567.130771.254761.6085
301.4718-0.00940.13130.9965-0.31441.4515-0.12840.3610.206-0.22080.0328-0.2256-0.23560.15280.11610.3205-0.11160.06670.34650.02290.203168.938380.399857.4577
311.78060.6768-2.45340.6858-0.47333.8715-0.15410.91990.6283-0.4188-0.08880.0936-0.19420.28930.14430.9479-0.03930.25760.58670.15180.50777.207186.446842.9389
321.2916-0.6950.17131.6721-0.86390.4813-0.37060.13660.19870.35930.114-0.8407-0.12180.17930.10020.2839-0.1039-0.13690.4855-0.10990.6339108.552552.3896100.8394
331.22410.31530.18430.7677-0.84191.4525-0.10780.11660.22750.12660.19-0.3997-0.10210.45230.09890.3266-0.0309-0.26580.5525-0.150.8369111.045555.0291101.6451
341.1192-0.3921-0.04990.8507-0.24021.7487-0.12290.31110.2286-0.2557-0.1548-0.7515-0.16040.52770.22310.7278-0.43530.29090.79590.0190.9863114.285359.618183.3633
350.71350.30280.05470.499-0.25881.025-0.0920.210.0686-0.1845-0.0453-0.605-0.070.47880.02460.2246-0.23690.18890.4824-0.09750.6367108.721454.947587.7411
361.3816-1.1099-0.51021.7553-0.17720.7352-0.09730.3040.3166-0.98970.0449-0.70650.00460.1278-0.00440.5167-0.22640.15210.4582-0.03850.5776106.736251.988778.379
370.8356-0.02750.02372.086-0.10941.1295-0.07120.01970.1638-0.24160.2434-0.3789-0.04520.2251-0.10340.2243-0.120.05080.3119-0.05210.326297.138144.368591.9
380.86180.52320.00510.58610.70571.9824-0.0265-0.08690.00080.2180.14350.5436-0.103-0.3861-0.24710.3572-0.05180.23690.35930.13880.714939.030679.551182.5276
391.90810.7767-0.36010.70980.73242.0296-0.10630.10960.3262-0.0892-0.18860.6530.0235-0.91320.22090.2716-0.0872-0.04130.76940.10510.971634.54183.858369.747
400.70270.68730.35171.28510.85811.80630.23210.19670.43050.2493-0.06570.57560.0951-0.8969-0.16360.4283-0.22610.16120.65480.05651.048734.333483.037678.4823
412.4926-0.1027-0.88420.28040.02341.939-0.1328-0.29380.06260.20920.17920.24690.0346-0.3119-0.06180.48390.03580.40810.5231-0.00610.72436.882388.028396.0252
421.6439-0.33820.11571.9309-0.8631.58630.0184-0.23230.17250.74240.06230.2882-0.2085-0.0674-0.09030.4584-0.07620.21810.28140.01290.384951.379986.235590.9842
433.2245-0.17530.74674.0942-1.40492.9835-0.02440.449-0.0489-0.0910.11970.71360.2026-0.3193-0.13620.388-0.0868-0.10180.29330.06880.360348.082182.088866.9153
440.66850.24570.06460.8359-0.16080.5798-0.0285-0.0448-0.26150.29230.06370.24390.2545-0.261-0.14340.5435-0.21530.13720.20520.09710.511252.981671.366384.3985
451.9045-0.1804-1.07791.15250.56191.0935-0.1535-0.252-0.00560.45160.30890.35180.2261-0.09050.37020.7540.06040.42580.39060.15050.491768.696442.0629119.4782
460.71760.6580.41280.88580.11910.45380.072-0.3591-0.16780.4743-0.04260.48190.1028-0.2827-0.06540.78830.05280.50690.47270.22380.872260.678335.9218119.2679
471.48850.1505-0.1171.16070.10170.198-0.1688-0.0977-0.1850.50240.21830.71130.009-0.21250.07690.3922-0.10030.30080.31780.1770.761462.54137.6095106.3625
481.52370.0547-0.41143.0716-0.08391.1802-0.142-0.15960.0010.0910.38560.9116-0.0869-0.195-0.16660.3866-0.05990.16380.23080.0910.498766.867751.3817103.1066
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 27 through 89 )A27 - 89
2X-RAY DIFFRACTION2chain 'A' and (resid 90 through 139 )A90 - 139
3X-RAY DIFFRACTION3chain 'A' and (resid 140 through 203 )A140 - 203
4X-RAY DIFFRACTION4chain 'A' and (resid 204 through 286 )A204 - 286
5X-RAY DIFFRACTION5chain 'B' and (resid 26 through 89 )B26 - 89
6X-RAY DIFFRACTION6chain 'B' and (resid 90 through 124 )B90 - 124
7X-RAY DIFFRACTION7chain 'B' and (resid 125 through 241 )B125 - 241
8X-RAY DIFFRACTION8chain 'B' and (resid 242 through 261 )B242 - 261
9X-RAY DIFFRACTION9chain 'B' and (resid 262 through 290 )B262 - 290
10X-RAY DIFFRACTION10chain 'C' and (resid 27 through 79 )C27 - 79
11X-RAY DIFFRACTION11chain 'C' and (resid 80 through 99 )C80 - 99
12X-RAY DIFFRACTION12chain 'C' and (resid 100 through 260 )C100 - 260
13X-RAY DIFFRACTION13chain 'C' and (resid 261 through 287 )C261 - 287
14X-RAY DIFFRACTION14chain 'D' and (resid 27 through 70 )D27 - 70
15X-RAY DIFFRACTION15chain 'D' and (resid 71 through 90 )D71 - 90
16X-RAY DIFFRACTION16chain 'D' and (resid 91 through 109 )D91 - 109
17X-RAY DIFFRACTION17chain 'D' and (resid 110 through 124 )D110 - 124
18X-RAY DIFFRACTION18chain 'D' and (resid 125 through 158 )D125 - 158
19X-RAY DIFFRACTION19chain 'D' and (resid 159 through 186 )D159 - 186
20X-RAY DIFFRACTION20chain 'D' and (resid 187 through 213 )D187 - 213
21X-RAY DIFFRACTION21chain 'D' and (resid 214 through 231 )D214 - 231
22X-RAY DIFFRACTION22chain 'D' and (resid 232 through 261 )D232 - 261
23X-RAY DIFFRACTION23chain 'D' and (resid 262 through 286 )D262 - 286
24X-RAY DIFFRACTION24chain 'E' and (resid 27 through 89 )E27 - 89
25X-RAY DIFFRACTION25chain 'E' and (resid 90 through 124 )E90 - 124
26X-RAY DIFFRACTION26chain 'E' and (resid 125 through 158 )E125 - 158
27X-RAY DIFFRACTION27chain 'E' and (resid 159 through 175 )E159 - 175
28X-RAY DIFFRACTION28chain 'E' and (resid 176 through 203 )E176 - 203
29X-RAY DIFFRACTION29chain 'E' and (resid 204 through 223 )E204 - 223
30X-RAY DIFFRACTION30chain 'E' and (resid 224 through 277 )E224 - 277
31X-RAY DIFFRACTION31chain 'E' and (resid 278 through 290 )E278 - 290
32X-RAY DIFFRACTION32chain 'F' and (resid 27 through 89 )F27 - 89
33X-RAY DIFFRACTION33chain 'F' and (resid 90 through 109 )F90 - 109
34X-RAY DIFFRACTION34chain 'F' and (resid 110 through 124 )F110 - 124
35X-RAY DIFFRACTION35chain 'F' and (resid 125 through 159 )F125 - 159
36X-RAY DIFFRACTION36chain 'F' and (resid 160 through 186 )F160 - 186
37X-RAY DIFFRACTION37chain 'F' and (resid 187 through 286 )F187 - 286
38X-RAY DIFFRACTION38chain 'G' and (resid 27 through 69 )G27 - 69
39X-RAY DIFFRACTION39chain 'G' and (resid 70 through 89 )G70 - 89
40X-RAY DIFFRACTION40chain 'G' and (resid 90 through 109 )G90 - 109
41X-RAY DIFFRACTION41chain 'G' and (resid 110 through 139 )G110 - 139
42X-RAY DIFFRACTION42chain 'G' and (resid 140 through 213 )G140 - 213
43X-RAY DIFFRACTION43chain 'G' and (resid 214 through 231 )G214 - 231
44X-RAY DIFFRACTION44chain 'G' and (resid 232 through 286 )G232 - 286
45X-RAY DIFFRACTION45chain 'H' and (resid 27 through 90 )H27 - 90
46X-RAY DIFFRACTION46chain 'H' and (resid 91 through 124 )H91 - 124
47X-RAY DIFFRACTION47chain 'H' and (resid 125 through 231 )H125 - 231
48X-RAY DIFFRACTION48chain 'H' and (resid 232 through 286 )H232 - 286

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