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- PDB-7fqk: Crystal Structure of human Legumain in complex with (2S)-N-[(3S)-... -

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Basic information

Entry
Database: PDB / ID: 7fqk
TitleCrystal Structure of human Legumain in complex with (2S)-N-[(3S)-5-amino-1-(1,3-oxazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
ComponentsLegumain
KeywordsHYDROLASE/INHIBITOR / CYSTEINE PROTEASE / ALLOSTERIC INHIBITOR / ASPARAGINYL ENDOPEPTIDASE / ALZHEIMER'S DISEASE / HYDROLASE / HYDROLASE-INHIBITOR complex
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 / response to acidic pH ...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 / response to acidic pH / activation of cysteine-type endopeptidase activity / dendritic spine organization / 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 / cellular response to calcium ion / MHC class II antigen presentation / positive regulation of mitotic cell cycle / lysosomal lumen / proteolysis involved in protein catabolic process / positive regulation of long-term synaptic potentiation / tau protein binding / memory / cellular response to amyloid-beta / antigen processing and presentation of exogenous peptide antigen via MHC class II / late endosome / apical part of cell / peptidase activity / negative regulation of neuron apoptotic process / lysosome / cysteine-type endopeptidase activity / negative regulation of gene expression / positive regulation of cell population proliferation / perinuclear region of cytoplasm / proteolysis / extracellular exosome / extracellular region / cytoplasm
Similarity search - Function
: / Legumain, prodomain / Legumain prodomain superfamily / Asparaginyl endopeptidase / Peptidase C13, legumain / Peptidase C13 family
Similarity search - Domain/homology
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.97 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: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Derived calculations
Category: atom_site / chem_comp_atom ...atom_site / chem_comp_atom / chem_comp_bond / pdbx_validate_close_contact / pdbx_validate_polymer_linkage / 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 / _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

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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
hetero molecules


Theoretical massNumber of molelcules
Total (without water)207,20117
Polymers203,5114
Non-polymers3,69113
Water9,674537
1
A: Legumain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,6674
Polymers50,8781
Non-polymers7903
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Legumain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,8635
Polymers50,8781
Non-polymers9854
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Legumain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,8093
Polymers50,8781
Non-polymers9312
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Legumain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,8635
Polymers50,8781
Non-polymers9854
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)102.489, 102.489, 330.991
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number96
Space group name H-MP43212
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B
12A
22C
13A
23D
14A
24B
15A
25C
16A
26D
17B
27C
18B
28D
19B
29C
110B
210D
111C
211D
112C
212D

NCS domain segments:

Component-ID: _ / Refine code: _

Dom-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11GLYGLYTHRTHRAA26 - 14627 - 147
21GLYGLYTHRTHRBB26 - 14627 - 147
12GLYGLYTHRTHRAA26 - 14627 - 147
22GLYGLYTHRTHRCC26 - 14627 - 147
13GLYGLYTHRTHRAA26 - 14627 - 147
23GLYGLYTHRTHRDD26 - 14627 - 147
14HISHISGLYGLYAA148 - 285149 - 286
24HISHISGLYGLYBB148 - 285149 - 286
15HISHISMETMETAA148 - 286149 - 287
25HISHISMETMETCC148 - 286149 - 287
16HISHISMETMETAA148 - 286149 - 287
26HISHISMETMETDD148 - 286149 - 287
17GLYGLYTHRTHRBB26 - 14627 - 147
27GLYGLYTHRTHRCC26 - 14627 - 147
18GLYGLYTHRTHRBB26 - 14627 - 147
28GLYGLYTHRTHRDD26 - 14627 - 147
19HISHISGLYGLYBB148 - 285149 - 286
29HISHISGLYGLYCC148 - 285149 - 286
110HISHISGLYGLYBB148 - 285149 - 286
210HISHISGLYGLYDD148 - 285149 - 286
111GLYGLYTHRTHRCC26 - 14627 - 147
211GLYGLYTHRTHRDD26 - 14627 - 147
112HISHISLYSLYSCC148 - 287149 - 288
212HISHISLYSLYSDD148 - 287149 - 288

NCS ensembles :
ID
1
2
3
4
5
6
7
8
9
10
11
12

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Components

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Protein , 1 types, 4 molecules ABCD

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


Mass: 50877.672 Da / Num. of mol.: 4
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

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Sugars , 2 types, 4 molecules

#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.: 1
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
#5: 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.: 3 / 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

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Non-polymers , 4 types, 546 molecules

#3: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C2H6O2
#4: Chemical
ChemComp-WS9 / N-[(1E,3R)-5-amino-1-(1,3-oxazol-2-yl)-5-oxopent-1-en-3-yl]-1-{1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide


Mass: 506.474 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C24H25F3N4O5 / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical ChemComp-MES / 2-(N-MORPHOLINO)-ETHANESULFONIC ACID


Mass: 195.237 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C6H13NO4S / Comment: pH buffer*YM
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 537 / Source method: isolated from a natural source / Formula: H2O

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Details

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: 2.21 Å3/Da / Density % sol: 44.39 %
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: 0.99991 Å
DetectorType: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Apr 26, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.99991 Å / Relative weight: 1
ReflectionResolution: 1.97→87.13 Å / Num. obs: 125523 / % possible obs: 99.8 % / Redundancy: 13.59 % / Biso Wilson estimate: 48.543 Å2 / CC1/2: 0.996 / Rmerge(I) obs: 0.531 / Rrim(I) all: 0.552 / Χ2: 0.629 / Net I/σ(I): 4.82 / Num. measured all: 1705797 / Scaling rejects: 1005
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
1.97-2.0213.94219.2360.041269129132910319.96199.7
2.02-2.0814.04715.5950.11252958945892016.17999.7
2.08-2.1413.97111.8690.171215478714870012.31699.80.107
2.14-2.213.8088.3180.3115435839383608.63699.60.268
2.2-2.2713.5856.490.41111384821781996.74299.80.323
2.27-2.3513.0774.5890.61103335791979024.77599.80.569
2.35-2.4412.9524.2280.6599760771177024.40299.90.459
2.44-2.5413.9052.9541.03102103736173433.06699.80.691
2.54-2.6614.1862.2071.42100678710370972.28999.90.797
2.66-2.7814.0551.7431.8295671680768071.8081000.82
2.78-2.9413.9131.2612.4990420650064991.3091000.896
2.94-3.1113.6420.8113.6883599613661280.84299.90.957
3.11-3.3313.0740.5125.5875871580758030.53399.90.978
3.33-3.5912.5490.298.8467750540053990.3031000.991
3.59-3.9413.9410.19913.3670265504050400.2071000.995
3.94-4.413.9370.13518.0863316454345430.141000.997
4.4-5.0813.5140.09922.1754893406440620.1031000.998
5.08-6.2312.6560.1120.7744018347934780.1141000.997
6.23-8.8112.2030.07924.6533803277027700.0821000.999
8.81-87.1311.8360.04534.6119742167316680.04799.71

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Processing

Software
NameVersionClassificationNB
XSCALEdata scaling
REFMAC5.8.0267refinement
PDB_EXTRACT3.27data extraction
XDSdata reduction
XSCALEdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: inhouse model

Resolution: 1.97→87.13 Å / Cor.coef. Fo:Fc: 0.921 / Cor.coef. Fo:Fc free: 0.907 / SU B: 8.765 / SU ML: 0.139 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.441 / ESU R Free: 0.269 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: orientation of oxazole not defined by electron density or hydrogen bonds. could be 180deg rotated
RfactorNum. reflection% reflectionSelection details
Rfree0.2325 2636 5 %RANDOM
Rwork0.194 ---
obs0.1959 49711 41.7 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso max: 114.64 Å2 / Biso mean: 40.431 Å2 / Biso min: 13.15 Å2
Baniso -1Baniso -2Baniso -3
1--0.15 Å20 Å20 Å2
2---0.15 Å20 Å2
3---0.29 Å2
Refinement stepCycle: final / Resolution: 1.97→87.13 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms8414 0 4036 537 12987
Biso mean--44.9 36.27 -
Num. residues----564
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0180.0138930
X-RAY DIFFRACTIONr_bond_other_d0.0080.0167925
X-RAY DIFFRACTIONr_angle_refined_deg1.7731.66412116
X-RAY DIFFRACTIONr_angle_other_deg1.5141.61618301
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.36951040
X-RAY DIFFRACTIONr_dihedral_angle_2_deg36.17423.634465
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.546151420
X-RAY DIFFRACTIONr_dihedral_angle_4_deg14.9241530
X-RAY DIFFRACTIONr_chiral_restr0.1020.21122
X-RAY DIFFRACTIONr_gen_planes_refined0.0110.0210106
X-RAY DIFFRACTIONr_gen_planes_other0.0090.022050
X-RAY DIFFRACTIONr_mcbond_it1.2680.7334172
X-RAY DIFFRACTIONr_mcbond_other1.2680.7334171
X-RAY DIFFRACTIONr_mcangle_it2.1621.0935202
Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-IDDom-IDAuth asym-IDNumberRms dev position (Å)
11A38390.05
12B38390.05
21A38320.04
22C38320.04
31A38320.05
32D38320.05
41A47700.04
42B47700.04
51A47890.05
52C47890.05
61A47660.05
62D47660.05
71B38230.05
72C38230.05
81B38280.06
82D38280.06
91B47600.04
92C47600.04
101B47590.03
102D47590.03
111C38090.05
112D38090.05
121C47730.04
122D47730.04
LS refinement shellResolution: 1.969→2.021 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.468 3 -
Rwork0.363 41 -
all-44 -
obs--0.48 %
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
10.1830.1752-0.23730.1842-0.24660.3457-0.14270.0495-0.0708-0.07280.0692-0.11610.0692-0.09320.07350.4643-0.08850.00850.3741-0.00310.521743.2198-22.318560.6398
20.12970.1043-0.18140.1082-0.00951.0220.09580.0217-0.28170.0512-0.1161-0.2884-0.4108-0.66130.02030.43120.0132-0.05730.70380.18460.797735.8124-12.138462.4907
31.47480.20740.95010.67791.13552.1767-0.16630.06610.00930.14210.0180.1160.21230.0630.14830.4223-0.11080.04560.35350.03840.415639.0455-26.058562.8544
40.88170.1619-0.47520.0328-0.08710.2724-0.0526-0.097-0.15860.0089-0.0306-0.05710.03-0.03570.08310.4324-0.0552-0.03820.49740.04270.328637.9512-8.084173.299
51.80730.9712-0.2610.8282-0.8751.95290.0006-0.1189-0.071-0.0495-0.0493-0.030.0766-0.27240.04870.3536-0.03570.0110.4723-0.01390.38528.6838-7.23867.6196
63.7788-3.31854.18493.3708-3.65284.6694-0.0651-0.08430.15970.4637-0.21540.0759-0.0877-0.14550.28050.3758-0.21140.12160.5136-0.15010.358228.6344-12.324765.3628
76.24750.71350.15364.15260.38130.0832-0.1868-0.13240.11210.11930.2571-0.11610.1279-0.0106-0.07030.4359-0.0310.00460.38170.06840.326545.4633-17.434971.5949
80.7223-1.2217-0.46965.228-2.20993.16430.0361-0.04110.0016-0.1051-0.1295-0.1320.03820.19040.09350.3899-0.0193-0.00380.37570.02050.444653.6429-19.899864.2022
94.338-1.65-1.65721.60771.43291.3060.0706-0.0624-0.31170.1732-0.024-0.11720.2152-0.0158-0.04660.4616-0.0288-0.01690.31720.0940.422652.4255-26.73470.25
100.0840.18370.04710.48230.15810.38120.027-0.0076-0.02860.1451-0.0824-0.21750.1994-0.32880.05550.4692-0.08680.01690.34490.01680.455446.2661-25.926856.5844
110.306-0.3824-1.09590.56341.49264.10390.0735-0.0108-0.04420.02-0.0267-0.0933-0.08830.0043-0.04680.3604-0.0217-0.01720.42930.05110.440552.9553-7.772761.437
120.29420.12410.75141.3201-0.29952.22930.09750.0077-0.00950.1889-0.2537-0.39890.10750.13130.15610.35420.01690.02780.38130.02090.520958.7121-20.449755.8538
132.0373-2.1090.55082.2672-0.50530.5252-0.0959-0.20310.0666-0.0220.0928-0.07150.1886-0.39530.00310.4691-0.05690.05610.37640.04750.363749.4118-26.20451.4881
140.14210.16330.61280.18880.71032.6825-0.0304-0.0243-0.0168-0.0339-0.02910.0027-0.1538-0.07370.05960.3966-0.01440.02830.39930.03120.462950.1241-7.811652.5462
150.27260.208-0.23650.86560.4970.8568-0.0981-0.0461-0.0304-0.23250.030.0083-0.04690.07550.06810.4112-0.01830.01940.39390.03650.414452.0873-15.754646.0104
162.98520.4472-1.75060.0862-0.37111.73920.2867-0.10630.01320.0277-0.02880.0419-0.26820.1041-0.25790.4181-0.0159-0.00050.4052-0.00670.458337.12520.338456.1819
173.4387-1.5522-1.77943.04641.06231.05240.11960.03570.15170.23-0.14180.06750.0423-0.0990.02220.3933-0.01780.00280.4288-0.03660.385831.994-0.996163.789
180.0346-0.1302-0.13081.03790.94170.93390.00010.02450.0491-0.0334-0.0655-0.07420.0218-0.12420.06550.3623-0.04320.01150.4288-0.01850.4533.7906-11.610951.736
190.80570.97932.031.1952.47595.13960.0929-0.1331-0.01940.0456-0.1235-0.01810.1095-0.34750.03050.4053-0.12250.00530.4891-0.09660.295230.3037-23.547744.8101
201.16561.01740.03014.68760.64540.88510.045-0.03090.1164-0.1087-0.18390.1320.0829-0.07860.13890.3735-0.0222-0.00380.4214-0.01060.384736.9725-14.02242.3596
210.03360.02080.12780.11120.14310.56060.0143-0.01020.0419-0.0146-0.1148-0.13760.0795-0.20510.10050.4443-0.03280.05770.40750.01480.404645.02-14.100242.8597
223.14041.4808-0.7040.7172-0.42710.6648-0.0634-0.0556-0.3305-0.0670.0221-0.15760.0942-0.23520.04130.4659-0.06450.0460.3682-0.03410.427235.304-28.756950.2694
231.6740.8910.50890.58680.45450.4833-0.00910.0528-0.3766-0.13110.0771-0.1215-0.21030.1495-0.06810.3432-0.08230.01490.4984-0.01870.42378.11611.4511103.1015
243.13271.00020.19790.3656-0.2051.66420.0020.0393-0.3890.04420.0215-0.0973-0.31540.0369-0.02350.4562-0.06690.00710.3833-0.01080.372467.95118.8477100.4579
251.71320.3795-0.71740.1280.12972.8713-0.1222-0.078-0.2452-0.09560.04730.0015-0.43330.56430.07480.3111-0.150.03630.5501-0.00250.375381.88955.8861101.8883
260.0411-0.00340.05021.4698-0.56650.2779-0.12850.0303-0.08370.00870.1976-0.1425-0.1288-0.0471-0.06910.4817-0.1250.1040.4679-0.00030.316265.48117.557989.1127
272.33441.02010.11940.5322-0.73047.2129-0.1252-0.11560.029-0.0157-0.0769-0.0272-0.30740.1120.20210.4467-0.0141-0.01340.34690.01270.377563.626816.207695.5294
281.1515-1.1010.82181.5353-0.16841.4863-0.15160.14660.0473-0.07040.0126-0.0284-0.20960.3420.1390.4102-0.10750.08120.4103-0.03150.32471.68797.84394.7563
296.31740.4584-2.1240.6746-0.65521.1138-0.00140.029-0.2228-0.0624-0.0881-0.10380.05660.05330.08950.35520.01160.04890.4321-0.04240.411176.2638-8.693398.617
302.071-0.02350.92540.02180.09313.2915-0.0374-0.0184-0.1438-0.03770.0591-0.075-0.14850.5229-0.02180.18280.01020.14660.5873-0.08580.373785.4898-5.920198.3413
317.94192.9627-0.07451.1140.00370.17320.2784-0.3248-0.63870.0541-0.1229-0.244-0.1453-0.0118-0.15550.3828-0.0276-0.00990.41860.0360.449374.7982-0.0489107.4067
321.16431.28581.11961.44151.2371.0774-0.00530.1293-0.12930.08070.1408-0.07560.00560.1404-0.13550.4182-0.03290.0760.3872-0.01330.469463.901-8.34799.6122
333.10280.7151.75020.42460.7051.374-0.4163-0.2258-0.3044-0.02560.23750.1561-0.09450.1430.17870.31970.11180.11010.48890.04820.525175.7344-14.3875106.6133
342.6552-1.6018-0.961.04980.87751.601-0.1099-0.1108-0.17610.01310.18860.1437-0.18440.4876-0.07870.2967-0.00060.02020.56520.02580.428380.7838-5.2385112.3681
350.47770.36531.62730.29111.24845.54540.0066-0.05750.0077-0.0349-0.0146-0.04780.0132-0.18090.0080.3857-0.02510.05120.3950.03240.455262.5552-6.2385108.5744
360.49651.4453-0.7794.2393-2.27851.2275-0.0701-0.016-0.0731-0.2427-0.0008-0.10080.12010.03460.07090.30770.0053-0.00670.47570.08080.464173.9235-11.6948117.1755
370.0120.1179-0.12781.2484-1.36581.50270.03620.0050.00820.03540.05540.0961-0.01750.0128-0.09170.39480.00020.010.45630.01390.390265.3302-5.5253115.0185
380.25960.01720.23130.02310.01990.2204-0.0485-0.08030.0173-0.01820.05960.0665-0.0025-0.0178-0.01110.4103-0.02760.00850.40260.00630.416854.72716.9108104.8328
390.02550.02450.12780.03370.23262.3736-0.01210.0524-0.0731-0.03040.0675-0.0304-0.26010.0085-0.05540.4264-0.0321-0.00290.4305-0.00230.393362.285311.0833105.8158
402.00751.52762.83891.27222.18174.0199-0.08410.0479-0.01530.11750.1156-0.0186-0.10020.0948-0.03150.4604-0.10950.0320.46120.0290.322976.711213.1418119.9277
410.43710.04720.43240.03360.21521.6833-0.1572-0.2174-0.0836-0.02230.01750.0668-0.10980.11580.13970.3772-0.0237-0.00910.44230.0640.417367.11551.8502119.8623
420.06820.63330.29986.05462.84221.34570.01-0.0088-0.055-0.03010.1725-0.3826-0.04260.0168-0.18250.3327-0.0501-0.01060.50890.04420.363780.5557.0207115.9482
430.03880.0028-0.1220.01370.1071.68190.0379-0.0527-0.104-0.0182-0.0379-0.0569-0.419-0.4594-0.00010.38790.0106-0.02750.61420.12040.497931.0195-2.2565103.2043
442.3352-1.8132-0.31151.42920.35760.8972-0.13690.1152-0.07610.1189-0.06270.12710.08230.09160.19960.3452-0.07160.08670.47810.02830.37724.1521-9.6094104.1857
450.2656-0.1459-0.88520.08210.4942.99-0.0216-0.0303-0.022-0.0138-0.00830.0177-0.03890.01220.02990.4190.043-0.01580.42790.00280.385736.1143.8639114.6622
461.57461.43250.12891.45320.15450.02130.001-0.0157-0.0539-0.0202-0.05570.087-0.0146-0.01380.05480.42890.0751-0.00230.4215-0.0220.358630.222211.0061108.9257
470.3472-0.8330.91626.3967-2.88922.6443-0.09-0.1406-0.00990.0546-0.070.0003-0.1578-0.26120.160.38210.04310.00940.4247-0.02580.340426.63667.3686106.7253
481.32421.72320.92652.44091.44190.93510.20230.10640.2220.4148-0.09460.06330.3561-0.1816-0.10770.4844-0.09160.03090.49380.17280.412534.776-8.0111112.973
493.47633.3911-2.05543.4837-1.38033.4807-0.14450.1434-0.1019-0.06860.153-0.12830.2078-0.0343-0.00850.4226-0.01820.01550.38350.02490.389538.8333-15.624105.6929
502.6464-2.89850.78958.7736-7.06857.1150.28960.0218-0.2899-0.2278-0.10470.3631-0.01730.07-0.18490.3489-0.12840.00660.39070.05360.420534.7844-23.174107.8441
510.64270.71991.89051.1211.79016.00960.1466-0.0942-0.04060.17220.02940.01130.638-0.4757-0.1760.4351-0.12250.10960.47550.05160.309229.3283-19.4008107.3809
522.50012.66982.98722.87463.20583.69930.14020.011-0.05020.2282-0.0465-0.06680.0894-0.1289-0.09370.4202-0.04460.05690.4479-0.02290.335432.4231-9.034397.3232
531.19840.0127-1.92520.52421.31186.53150.02610.0042-0.0994-0.01880.0402-0.0850.02230.0121-0.06620.38560.00360.02040.37550.00440.401447.0061-6.6683102.9416
543.2192.83480.99762.59280.39013.1818-0.2347-0.0131-0.062-0.27890.0214-0.16490.3133-0.03520.21340.4886-0.01920.06010.3203-0.03510.444242.0657-19.727197.3612
550.0088-0.00080.07330.00580.04541.13860.004-0.02510.03960.0174-0.0056-0.03770.11-0.17020.00160.4258-0.08150.04160.3919-0.01410.437635.5008-13.342193.2933
560.23810.40050.80150.69621.39452.7998-0.03740.03420.01510.02530.0403-0.00270.05430.0297-0.00290.4205-0.06760.03160.3883-0.00130.390940.7855-11.781487.4994
570.7375-0.34-1.18990.16870.4942.31850.04470.06280.2123-0.0296-0.0015-0.1518-0.08080.0285-0.04320.394-0.0258-0.01050.3945-0.00610.492641.679410.214597.562
580.11050.0297-0.02670.1889-0.16560.2238-0.06460.04690.0683-0.00790.018-0.1046-0.0769-0.16760.04670.383-0.0041-0.01470.4412-0.00050.388930.37623.703491.4044
590.38820.61510.3151.495-0.18151.1698-0.0295-0.0887-0.0726-0.0756-0.1179-0.2144-0.0381-0.12710.14740.3929-0.06360.04980.4252-0.05270.3937.0152-5.609784.2893
602.74191.16921.34121.05781.27781.55190.03570.0509-0.0179-0.0292-0.23240.1202-0.0306-0.29990.19670.3709-0.1182-0.00820.4629-0.04580.369420.8127-8.917790.4364
611.41942.49240.42825.00431.91822.42240.1054-0.0333-0.2243-0.176-0.0349-0.2922-0.60020.0894-0.07060.5143-0.0638-0.00870.3450.00430.435268.666820.053861.7308
620.68041.3790.43542.82330.83273.0891-0.07710.0253-0.185-0.16150.0605-0.2841-0.5519-0.26480.01660.50680.044-0.01860.3987-0.0230.376556.402718.097559.1459
630.30060.5431-0.9231.0279-1.77263.08150.0884-0.1314-0.13540.2548-0.2546-0.1348-0.53190.39520.16620.6344-0.14250.04220.31050.06110.335368.237825.990160.4787
640.1489-0.09390.13051.42560.31520.233-0.1144-0.02060.0557-0.17570.0352-0.009-0.1952-0.01350.07920.48730.0004-0.02650.35790.01190.343351.662117.958551.0697
650.1549-0.4722-0.29991.4640.90330.58960.09450.056-0.0584-0.2386-0.24120.1245-0.2344-0.09830.14660.55530.0077-0.05570.34980.03370.300651.504523.581156.97
661.44921.25681.88881.12131.58652.5693-0.08990.2112-0.02170.02210.0860.0033-0.32950.43450.00390.5899-0.16970.04160.46850.04480.3167.248917.003950.0424
670.92920.9666-0.77641.0203-0.77990.71080.12020.0085-0.03710.171-0.0071-0.1015-0.07060.0429-0.11310.4041-0.10810.03220.4568-0.00510.39674.760611.91756.8241
680.17890.8553-1.27034.5501-4.887418.4086-0.0390.0063-0.07540.05990.0194-0.4931-0.1975-0.09040.01970.3573-0.08050.01840.36720.00320.397782.111516.346755.4938
691.03881.0127-0.07720.9884-0.07270.057-0.05890.0520.0089-0.08240.05690.0025-0.15990.13020.0020.6363-0.35630.08370.42470.03290.052578.144121.660656.9211
703.16044.5471.04846.55921.6683.32640.1080.0922-0.23760.14170.1071-0.2995-0.21230.1276-0.21510.42-0.0312-0.02520.3809-0.00130.41467.663116.664765.8915
710.994-0.02831.28840.0354-0.21844.0438-0.0610.0004-0.21-0.02560.0839-0.0316-0.07530.0575-0.02290.3887-0.04490.00860.39410.01220.437265.91843.154757.9845
724.14533.65511.4063.31771.67452.82280.0487-0.3493-0.21660.0171-0.245-0.06690.01020.30620.19640.3251-0.0414-0.03960.46980.01710.469478.63087.471264.6878
737.47232.7891-0.75961.0865-0.2330.15620.0813-0.0622-0.1197-0.0976-0.0272-0.0248-0.1679-0.017-0.05420.4429-0.1080.01370.39710.02650.34875.614517.346970.4694
741.8352-0.42542.53690.2173-0.24924.4761-0.0675-0.14210.03120.02850.0853-0.0345-0.0359-0.0493-0.01770.3983-0.024-0.01950.37470.03310.43363.59393.600166.9714
750.07980.07760.38230.07660.36971.92820.0521-0.01550.00540.04120.00070.02440.07390.0426-0.05280.4065-0.1027-0.04880.45720.00620.402570.25376.887174.3428
760.03920.0508-0.18790.0797-0.29661.11280.0125-0.0082-0.0296-0.02870.03050.01090.0797-0.1674-0.0430.4229-0.0456-0.02480.42390.03030.397848.65847.203463.4695
772.4794-0.49122.70851.85270.84934.0835-0.04360.04370.0472-0.1352-0.0798-0.03-0.2275-0.03530.12340.4101-0.0099-0.02160.39440.01670.40146.037112.876656.6164
780.196-0.38440.07490.8434-0.28530.47190.04910.0315-0.1689-0.0902-0.12370.1903-0.28150.12160.07470.4454-0.03530.02110.3782-0.01060.409654.229117.268169.8279
796.90510.00420.63962.2261.46951.03240.0382-0.20270.26640.152-0.0372-0.00690.0702-0.0487-0.0010.5498-0.06440.03310.3591-0.00860.294759.70427.152478.6088
800.50531.17110.12193.2547-0.74022.0522-0.034-0.06880.01950.0727-0.14580.053-0.3432-0.0420.17980.4583-0.0709-0.0210.38470.00050.410357.900815.302479.0425
810.0106-0.0121-0.03520.24750.68271.89850.0123-0.0503-0.0499-0.0214-0.00670.0118-0.08420.0602-0.00560.4476-0.1205-0.06140.46350.09270.358163.85129.956877.8625
821.2512-0.72641.71556.388-1.83942.5208-0.1408-0.1740.06070.0939-0.0197-0.223-0.3416-0.16620.16050.5211-0.1193-0.03710.3587-0.06060.261966.954826.992774.5307
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A26 - 39
2X-RAY DIFFRACTION2A40 - 58
3X-RAY DIFFRACTION3A59 - 69
4X-RAY DIFFRACTION4A70 - 79
5X-RAY DIFFRACTION5A80 - 89
6X-RAY DIFFRACTION6A90 - 99
7X-RAY DIFFRACTION7A100 - 109
8X-RAY DIFFRACTION8A110 - 117
9X-RAY DIFFRACTION9A118 - 132
10X-RAY DIFFRACTION10A133 - 146
11X-RAY DIFFRACTION11A148 - 159
12X-RAY DIFFRACTION12A160 - 175
13X-RAY DIFFRACTION13A176 - 186
14X-RAY DIFFRACTION14A187 - 194
15X-RAY DIFFRACTION15A195 - 213
16X-RAY DIFFRACTION16A214 - 223
17X-RAY DIFFRACTION17A224 - 231
18X-RAY DIFFRACTION18A232 - 243
19X-RAY DIFFRACTION19A244 - 250
20X-RAY DIFFRACTION20A251 - 261
21X-RAY DIFFRACTION21A262 - 277
22X-RAY DIFFRACTION22A278 - 288
23X-RAY DIFFRACTION23B26 - 39
24X-RAY DIFFRACTION24B40 - 58
25X-RAY DIFFRACTION25B59 - 69
26X-RAY DIFFRACTION26B70 - 79
27X-RAY DIFFRACTION27B80 - 89
28X-RAY DIFFRACTION28B90 - 109
29X-RAY DIFFRACTION29B110 - 117
30X-RAY DIFFRACTION30B118 - 139
31X-RAY DIFFRACTION31B140 - 146
32X-RAY DIFFRACTION32B148 - 159
33X-RAY DIFFRACTION33B160 - 175
34X-RAY DIFFRACTION34B176 - 186
35X-RAY DIFFRACTION35B187 - 194
36X-RAY DIFFRACTION36B195 - 203
37X-RAY DIFFRACTION37B204 - 213
38X-RAY DIFFRACTION38B214 - 223
39X-RAY DIFFRACTION39B224 - 243
40X-RAY DIFFRACTION40B244 - 250
41X-RAY DIFFRACTION41B251 - 277
42X-RAY DIFFRACTION42B278 - 286
43X-RAY DIFFRACTION43C26 - 58
44X-RAY DIFFRACTION44C59 - 69
45X-RAY DIFFRACTION45C70 - 79
46X-RAY DIFFRACTION46C80 - 89
47X-RAY DIFFRACTION47C90 - 99
48X-RAY DIFFRACTION48C100 - 109
49X-RAY DIFFRACTION49C110 - 117
50X-RAY DIFFRACTION50C118 - 122
51X-RAY DIFFRACTION51C123 - 139
52X-RAY DIFFRACTION52C140 - 146
53X-RAY DIFFRACTION53C148 - 159
54X-RAY DIFFRACTION54C160 - 175
55X-RAY DIFFRACTION55C176 - 194
56X-RAY DIFFRACTION56C195 - 213
57X-RAY DIFFRACTION57C214 - 223
58X-RAY DIFFRACTION58C224 - 261
59X-RAY DIFFRACTION59C262 - 277
60X-RAY DIFFRACTION60C278 - 287
61X-RAY DIFFRACTION61D26 - 39
62X-RAY DIFFRACTION62D40 - 58
63X-RAY DIFFRACTION63D59 - 69
64X-RAY DIFFRACTION64D70 - 89
65X-RAY DIFFRACTION65D90 - 99
66X-RAY DIFFRACTION66D100 - 109
67X-RAY DIFFRACTION67D110 - 117
68X-RAY DIFFRACTION68D118 - 122
69X-RAY DIFFRACTION69D123 - 139
70X-RAY DIFFRACTION70D140 - 146
71X-RAY DIFFRACTION71D148 - 159
72X-RAY DIFFRACTION72D160 - 175
73X-RAY DIFFRACTION73D176 - 186
74X-RAY DIFFRACTION74D187 - 194
75X-RAY DIFFRACTION75D195 - 213
76X-RAY DIFFRACTION76D214 - 223
77X-RAY DIFFRACTION77D224 - 231
78X-RAY DIFFRACTION78D232 - 243
79X-RAY DIFFRACTION79D244 - 250
80X-RAY DIFFRACTION80D251 - 261
81X-RAY DIFFRACTION81D262 - 277
82X-RAY DIFFRACTION82D278 - 287

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