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- PDB-6c4a: Crystal structure of 3-nitropropionate modified isocitrate lyase ... -

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Basic information

Entry
Database: PDB / ID: 6c4a
TitleCrystal structure of 3-nitropropionate modified isocitrate lyase from Mycobacterium tuberculosis with pyruvate
ComponentsIsocitrate lyase 1
KeywordsLYASE
Function / homology
Function and homology information


methylisocitrate lyase / methylisocitrate lyase activity / isocitrate lyase / glyoxysome / isocitrate lyase activity / glyoxylate cycle / tricarboxylic acid cycle / metal ion binding
Similarity search - Function
Isocitrate lyase / Isocitrate lyase family / Isocitrate lyase/phosphorylmutase, conserved site / Isocitrate lyase signature. / Phosphoenolpyruvate-binding domains / Pyruvate kinase-like domain superfamily / Pyruvate/Phosphoenolpyruvate kinase-like domain superfamily / TIM Barrel / Alpha-Beta Barrel / Alpha Beta
Similarity search - Domain/homology
3-NITROPROPANOIC ACID / DI(HYDROXYETHYL)ETHER / PYRUVIC ACID / Isocitrate lyase 1
Similarity search - Component
Biological speciesMycobacterium tuberculosis (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.8 Å
AuthorsKreitler, D.F. / Ray, S. / Murkin, A.S. / Gulick, A.M.
Funding support United States, 2items
OrganizationGrant numberCountry
National Science Foundation (NSF, United States)CHE1255136 United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)GM116957 United States
CitationJournal: ACS Chem. Biol. / Year: 2018
Title: The Nitro Group as a Masked Electrophile in Covalent Enzyme Inhibition.
Authors: Ray, S. / Kreitler, D.F. / Gulick, A.M. / Murkin, A.S.
History
DepositionJan 11, 2018Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jun 6, 2018Provider: repository / Type: Initial release
Revision 1.1Jun 27, 2018Group: Data collection / Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 2.0Mar 16, 2022Group: Atomic model / Author supporting evidence ...Atomic model / Author supporting evidence / Database references / Derived calculations
Category: atom_site / database_2 ...atom_site / database_2 / pdbx_audit_support / pdbx_struct_conn_angle / struct_conn / struct_conn_type
Item: _atom_site.auth_atom_id / _atom_site.label_atom_id ..._atom_site.auth_atom_id / _atom_site.label_atom_id / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_audit_support.funding_organization / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr1_symmetry / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.ptnr3_symmetry / _pdbx_struct_conn_angle.value / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr1_symmetry / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_conn.ptnr2_symmetry / _struct_conn_type.id
Revision 2.1Oct 4, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 3.0Nov 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_struct_conn_angle / 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 / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _struct_conn.ptnr1_label_atom_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Isocitrate lyase 1
B: Isocitrate lyase 1
C: Isocitrate lyase 1
D: Isocitrate lyase 1
E: Isocitrate lyase 1
F: Isocitrate lyase 1
G: Isocitrate lyase 1
H: Isocitrate lyase 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)394,22848
Polymers391,5558
Non-polymers2,67340
Water49,0192721
1
A: Isocitrate lyase 1
B: Isocitrate lyase 1
C: Isocitrate lyase 1
D: Isocitrate lyase 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)196,90522
Polymers195,7784
Non-polymers1,12818
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area35250 Å2
ΔGint-215 kcal/mol
Surface area49250 Å2
MethodPISA
2
E: Isocitrate lyase 1
F: Isocitrate lyase 1
G: Isocitrate lyase 1
H: Isocitrate lyase 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)197,32326
Polymers195,7784
Non-polymers1,54522
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area35760 Å2
ΔGint-213 kcal/mol
Surface area49540 Å2
MethodPISA
Unit cell
Length a, b, c (Å)142.670, 84.320, 156.180
Angle α, β, γ (deg.)90.000, 116.590, 90.000
Int Tables number4
Space group name H-MP1211

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Components

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein
Isocitrate lyase 1 / ICL1 / Isocitrase / Isocitratase / Methylisocitrate lyase / MICA


Mass: 48944.398 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mycobacterium tuberculosis (strain ATCC 35801 / TMC 107 / Erdman) (bacteria)
Strain: ATCC 35801 / TMC 107 / Erdman / Gene: icl1, ERDMAN_0512, Q643_00485 / Production host: Escherichia coli (E. coli)
References: UniProt: H8EVV4, isocitrate lyase, methylisocitrate lyase

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Non-polymers , 6 types, 2761 molecules

#2: Chemical
ChemComp-PYR / PYRUVIC ACID


Mass: 88.062 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C3H4O3
#3: Chemical...
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 21 / Source method: obtained synthetically / Formula: Mg
#4: Chemical ChemComp-3NP / 3-NITROPROPANOIC ACID


Mass: 119.076 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3H5NO4 / Comment: inhibitor, agonist, toxin*YM
#5: Chemical
ChemComp-PEG / DI(HYDROXYETHYL)ETHER


Mass: 106.120 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C4H10O3
#6: Chemical ChemComp-EPE / 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / HEPES


Mass: 238.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C8H18N2O4S / Comment: pH buffer*YM
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 2721 / 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: 2.14 Å3/Da / Density % sol: 42.42 % / Description: Plate-like shards
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 8
Details: 50 mM EPPS, 100 mM MgCl2, 17.5%(w/v) PEG4000 (well solution); 10 mg/mL MtICL in 50 mM Tris pH 8.0, 100 mM NaCl, 5 mM MgSO4, 3 mM 3-nitropropionate, and 1 mM DTT (protein solution); 2 uL ...Details: 50 mM EPPS, 100 mM MgCl2, 17.5%(w/v) PEG4000 (well solution); 10 mg/mL MtICL in 50 mM Tris pH 8.0, 100 mM NaCl, 5 mM MgSO4, 3 mM 3-nitropropionate, and 1 mM DTT (protein solution); 2 uL total drop volume, 1:1 well solution:protein solution

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-D / Wavelength: 1.0332 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Jun 22, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.0332 Å / Relative weight: 1
ReflectionResolution: 1.8→72.183 Å / Num. obs: 306332 / % possible obs: 100 % / Redundancy: 6.9 % / Biso Wilson estimate: 31.44 Å2 / CC1/2: 0.996 / Rmerge(I) obs: 0.1711 / Rrim(I) all: 0.1852 / Net I/σ(I): 7.19
Reflection shellResolution: 1.8→1.864 Å / Redundancy: 7 % / Rmerge(I) obs: 2.637 / Mean I/σ(I) obs: 0.52 / Num. unique obs: 30466 / CC1/2: 0.265 / Rrim(I) all: 2.849 / % possible all: 100

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassificationNB
PHENIX1.10.1_2155refinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing
PDB_EXTRACT3.24data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1F8I

1f8i


Resolution: 1.8→72.183 Å / SU ML: 0.3 / Cross valid method: THROUGHOUT / σ(F): 1.33 / Phase error: 24.25 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.1974 1996 6.5 %
Rwork0.1629 303828 -
obs0.1631 305824 99.77 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 109.24 Å2 / Biso mean: 39.7172 Å2 / Biso min: 15.84 Å2
Refinement stepCycle: final / Resolution: 1.8→72.183 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms26498 0 299 2721 29518
Biso mean--61.51 37.83 -
Num. residues----3423
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00827290
X-RAY DIFFRACTIONf_angle_d0.80137098
X-RAY DIFFRACTIONf_chiral_restr0.0484056
X-RAY DIFFRACTIONf_plane_restr0.0064921
X-RAY DIFFRACTIONf_dihedral_angle_d17.1919761
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 14

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
1.7999-1.84490.41951380.4087212272136598
1.8449-1.89480.39591370.35452156021697100
1.8948-1.95060.30471480.31442168121829100
1.9506-2.01360.32371450.2812163821783100
2.0136-2.08550.28071400.25032159221732100
2.0855-2.1690.27791410.23122168521826100
2.169-2.26780.25241490.20752169021839100
2.2678-2.38730.25061420.17412164221784100
2.3873-2.53690.19241440.16322171021854100
2.5369-2.73280.21861390.1552177921918100
2.7328-3.00780.19551440.1482177521919100
3.0078-3.4430.19261420.14572178021922100
3.443-4.33780.1551440.11612189222036100
4.3378-72.24140.11661430.11722217722320100
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)
10.04220.03890.01530.03940.00450.1368-0.1487-0.039-0.00040.12970.06950.08180.2954-0.030800.2960.00160.0450.2106-0.00390.229273.6962-39.5668200.1092
20.0214-0.00380.00780.01410.04870.0725-0.03850.046-0.00240.0092-0.00370.06150.0765-0.035600.1231-0.0324-0.00490.17670.0130.189767.0054-24.4778201.1765
30.0188-0.0135-0.01560.03720.03560.0423-0.04390.065-0.0067-0.01030.02350.05310.1419-0.0297-00.1786-0.0347-0.02220.21750.00040.183175.7615-26.9552184.7827
40.0064-0.0019-0.01340.00290.00630.01920.04060.07940.042-0.0782-0.03350.02680.0944-0.0275-00.2501-0.0522-0.02450.3116-0.01770.193376.943-26.5113171.4242
50.02610.010.00050.00180.0174-0.0028-0.21690.097-0.0418-0.04480.0937-0.00640.4232-0.32780-0.0976-0.3753-0.19330.2735-0.15460.140958.2949-32.4009180.9636
60.01270.00230.0076-0.00780.0128-0.0058-0.03030.09450.0148-0.05630.02020.13080.0369-0.1905-0-0.45080.065-0.01460.35960.06190.440643.9714-12.5552202.4644
70.00440.002-0.0065-0.0110.00180.0068-0.07090.0422-0.03750.1965-0.04280.12060.1289-0.1285-00.2306-0.04640.09950.2779-0.0020.327252.1185-22.562223.6077
80.0245-0.0024-0.02040.018-0.04850.08990.16450.2810.16730.00120.07660.0756-0.3241-0.1378-00.38280.04460.15190.08610.020.406364.090911.5285212.6007
90.13370.0036-0.0267-0.00960.0240.10560.0410.02370.07780.0688-0.02090.1189-0.0549-0.045800.20680.02070.08870.16570.00790.28257.6806-2.3896221.0964
100.0357-0.07110.13260.07940.05680.1027-0.03910.31140.1818-0.08070.14820.2268-0.0321-0.3994-00.12030.0489-0.00080.33220.06350.351850.5686-8.7941198.8961
110.07060.0206-0.07320.05060.05020.07180.145-0.07060.10690.02080.06240.0691-0.3660.130200.3335-0.07020.04680.21660.05530.266384.04419.7272195.9936
120.08460.0849-0.07560.04260.01070.09790.04770.01030.0579-0.00060.02590.0519-0.09160.1148-00.1603-0.0553-0.01560.2060.0110.156988.2777-5.069197.1587
130.0094-0.0033-0.00680.00090.00170.01190.03120.11990.0332-0.09690.0062-0.0199-0.07540.2318-00.2513-0.07060.0030.36880.02730.164497.3999-11.2144176.3137
140.0050.00750.00190.0017-0.00320.00560.0378-0.04010.0504-0.0930.14520.0224-0.14980.2099-00.1675-0.36110.17020.3720.07990.1178104.21941.8257186.6408
150.00680.00660.0033-0.0087-0.0135-0.01780.0519-0.02280.0323-0.02710.15850.0694-0.07160.29210-1.1933-0.84450.08140.1121-0.01330.173108.6304-2.5291198.0294
16-0.0133-0.00310.0045-0.0038-0.0002-0.00290.0182-0.03260.06090.04220.0157-0.0040.00690.2566-0-0.4538-0.2234-0.76280.4417-0.2462-0.7317103.2942-12.826223.1007
17-0.0001-0.00550.007-0.0080.01630.00020.0135-0.03560.03820.1306-0.00420.1079-0.13610.1734-00.336-0.09380.04870.3542-0.05360.230585.32441.823231.4968
180.0434-0.02050.05620.0510.01390.0978-0.132-0.0257-0.00420.03210.07580.08170.26840.154-00.27210.04610.04940.22260.0450.188679.1718-34.9499224.8483
190.04270.01260.07560.025-0.01640.11530.0048-0.0682-0.01280.0941-0.02760.11820.01560.1642-00.17780.01780.0170.24510.01490.164884.1359-20.7311218.5491
200.01360.022-0.0102-0.00270.00880.03650.0164-0.09130.01020.0218-0.04440.08350.06710.0931-00.2393-0.00490.07290.21760.0110.169275.4271-18.515235.0054
21-0.0095-0.0167-0.0021-0.0028-0.00820.00590.1169-0.1606-0.02540.0973-0.01470.03540.0280.0978-00.3493-0.00260.10540.3402-0.01570.207274.0225-14.0667247.3165
220.00650.00190.0072-0.0002-0.00270.0006-0.0756-0.0907-0.10740.06040.00070.0954-0.00560.07400.34020.02530.01530.38210.03040.172987.9794-24.1957243.88
23-0.00060.00280.00320.00090.00050.005-0.0485-0.14740.06750.02510.08460.0923-0.03180.141500.30380.022-0.03860.6011-0.00270.037597.4159-18.311237.1097
240.03360.036-0.0530.0415-0.06270.0355-0.1527-0.1481-0.1145-0.2309-0.0149-0.05910.3570.50270-0.1412-0.0399-0.11940.5344-0.02210.0947102.7173-16.5655204.7712
250.0239-0.00170.00840.0072-0.00370.0050.08030.0676-0.00770.0686-0.0232-0.098-0.03540.1741-00.1731-0.0134-0.05790.2354-0.00130.228565.479514.1124159.138
26-0.0014-0.007-0.00730.02590.00590.01810.06440.07080.0694-0.022-0.0222-0.0577-0.12520.007300.1882-0.0298-0.01340.15030.00510.205451.777330.9088147.6353
270.05050.03920.03090.10510.05920.0950.03090.00560.04590.0513-0.00350.0209-0.02030.019300.1659-0.0055-0.01190.114-0.00120.154444.10121.2787155.3881
280.00830.00360.0146-0.0080.00310.0128-0.0352-0.08990.06990.15170.03830.0086-0.01910.014900.3331-0.03260.0210.2214-0.03030.207239.041724.9148178.0815
290.00270.01330.01490.0217-0.01890.0190.11670.01940.07390.1122-0.05570.09-0.1740.0821-00.2885-0.04170.01760.1273-0.02830.181345.476936.7881165.6262
300.0006-0.0062-0.00180.00770.00120.0030.06760.07290.0504-0.0016-0.02410.0169-0.11170.0439-00.2651-0.01950.02520.1271-0.01430.232741.362642.9231157.6954
310.003-0.01190.00110.0097-0.00620.00640.0825-0.01750.1436-0.0268-0.00170.0105-0.1342-0.069600.23320.0361-0.00510.14850.04960.236528.333337.0236133.3873
320.0063-0.00110.0044-0.002-0.00620.0062-0.02150.16730.0960.01330.0249-0.0158-0.05370.085400.2145-0.0081-0.00430.24460.03760.189446.492924.9951120.4219
330.0150.0026-0.00340.0066-0.00010.00760.01530.0953-0.07430.0799-0.02540.13520.1367-0.1509-00.2165-0.0596-0.06940.3311-0.0270.270211.5885-2.4065127.3233
34-0.00220.00090.00130.015-0.01450.00240.03850.05960.08790.03150.02520.0921-0.0822-0.0825-00.14840.0261-0.05170.23460.030.241716.305520.9971132.7996
350.02750.08110.05270.1199-0.05350.0992-0.01870.06940.0170.00960.0250.0599-0.0139-0.000700.13080.0053-0.03610.17630.00510.144327.701213.6944127.733
360.0023-0.00620.0029-0.01130.0020.01830.00080.1154-0.03-0.26910.06870.07530.05070.026400.2822-0.0167-0.06640.39330.00230.172632.23512.2209104.6242
370.0073-0.0047-0.00610.00610.00540.0060.0640.21070.0642-0.0375-0.01760.024-0.0967-0.0786-00.18350.0079-0.12760.38550.09070.182320.756723.7062113.5021
380.0026-0.00270.012-0.0015-0.00320.0050.05050.03980.0642-0.05190.03880.0214-0.1051-0.062600.1980.0674-0.11530.2710.16870.245121.426932.9921119.2205
390.006-0.00630.0020.0135-0.0140.01680.0660.07460.1138-0.01880.00910.0549-0.2155-0.001-00.23560.0210.00220.13090.0280.226934.128239.4392143.3213
400.00320.00630.00390.00250.00050.006-0.0320.00850.04240.035-0.06290.061-0.0276-0.0987-00.22510.02310.0150.1694-0.00580.236421.417424.602155.9983
41-0.00760.0011-0.00790.00210.0007-0.002-0.015-0.08830.02810.0338-0.0590.01410.0049-0.0618-00.30730.00790.06730.1906-0.01170.2423.085728.2898165.0462
420.0370.04780.02840.0761-0.02310.09230.00670.0751-0.05680.0563-0.03030.0910.073-0.1021-00.1909-0.02430.01450.1848-0.00550.25514.7771-2.3504153.7132
430.02650.0364-0.03320.0676-0.0360.067800.0028-0.0370.0519-0.00750.03350.0285-0.019900.1846-0.0108-0.00260.1187-0.01450.170829.7142-1.4633157.2944
440.0139-0.0061-0.02080.00610.0110.02790.0292-0.0848-0.0580.1045-0.00850.03910.0057-0.0298-00.3006-0.05010.02030.21350.00510.185330.97130.996180.51
450.00190.00130.00060.0140.0039-0.00190.0019-0.0069-0.10140.1138-0.03550.04180.1508-0.0232-00.2944-0.02290.03270.14890.01930.21326.3788-13.8997170.8692
460.0053-0.0003-0.00140.0084-0.00130.0049-0.00790.01080.0090.1216-0.02450.03640.1227-0.0289-00.2979-0.02590.01870.13660.01850.233231.4791-21.8993165.311
470.0087-0.00330.01160.0047-0.0063-0.0069-0.0149-0.0516-0.12820.0351-0.0035-0.02350.19810.0638-00.24830.0427-0.0040.1083-0.02890.255848.2794-22.0753142.7481
480.01550.01190.00810.00250.0035-0.0009-0.06170.184-0.16030.01860.0454-0.04120.1497-0.069600.2794-0.0247-0.0130.2293-0.0790.23332.999-14.2155124.7377
490.0718-0.03040.03650.04780.01380.09430.0230.0506-0.03980.0403-0.0013-0.0675-0.02020.0854-00.17040.01830.00180.207-0.02330.215363.95915.4754133.9399
500.06160.0234-0.01680.040.02470.0472-0.02550.0656-0.0620.00350.0132-0.03550.05310.020400.14960.0169-0.01810.1556-0.02070.144950.2767-0.939131.3301
51-0.0002-0.0064-0.00040.0102-0.01040.0138-0.07720.1723-0.0355-0.0760.0068-0.14580.0647-0.0376-00.2783-0.00030.02410.3769-0.11240.194249.304-6.0105108.3673
520.0008-0.0075-0.00960.01240.00010.00110.02880.1179-0.15540.01810.0037-0.04530.11270.1173-00.26650.0450.01970.283-0.08670.292359.2046-14.1421121.5599
530.123-0.0021-0.0780.1008-0.080.0827-0.01230.0029-0.12130.0491-0.0245-0.0440.09650.044600.25650.0308-0.02150.1357-0.01770.246149.2415-15.3473150.6396
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 0 through 82 )A0 - 82
2X-RAY DIFFRACTION2chain 'A' and (resid 83 through 174 )A83 - 174
3X-RAY DIFFRACTION3chain 'A' and (resid 175 through 242 )A175 - 242
4X-RAY DIFFRACTION4chain 'A' and (resid 243 through 278 )A243 - 278
5X-RAY DIFFRACTION5chain 'A' and (resid 279 through 348 )A279 - 348
6X-RAY DIFFRACTION6chain 'A' and (resid 349 through 386 )A349 - 386
7X-RAY DIFFRACTION7chain 'A' and (resid 387 through 427 )A387 - 427
8X-RAY DIFFRACTION8chain 'B' and (resid 1 through 82 )B1 - 82
9X-RAY DIFFRACTION9chain 'B' and (resid 83 through 302 )B83 - 302
10X-RAY DIFFRACTION10chain 'B' and (resid 303 through 428 )B303 - 428
11X-RAY DIFFRACTION11chain 'C' and (resid 1 through 82 )C1 - 82
12X-RAY DIFFRACTION12chain 'C' and (resid 83 through 242 )C83 - 242
13X-RAY DIFFRACTION13chain 'C' and (resid 243 through 278 )C243 - 278
14X-RAY DIFFRACTION14chain 'C' and (resid 279 through 309 )C279 - 309
15X-RAY DIFFRACTION15chain 'C' and (resid 310 through 348 )C310 - 348
16X-RAY DIFFRACTION16chain 'C' and (resid 349 through 386 )C349 - 386
17X-RAY DIFFRACTION17chain 'C' and (resid 387 through 428 )C387 - 428
18X-RAY DIFFRACTION18chain 'D' and (resid 1 through 82 )D1 - 82
19X-RAY DIFFRACTION19chain 'D' and (resid 83 through 174 )D83 - 174
20X-RAY DIFFRACTION20chain 'D' and (resid 175 through 242 )D175 - 242
21X-RAY DIFFRACTION21chain 'D' and (resid 243 through 278 )D243 - 278
22X-RAY DIFFRACTION22chain 'D' and (resid 279 through 309 )D279 - 309
23X-RAY DIFFRACTION23chain 'D' and (resid 310 through 348 )D310 - 348
24X-RAY DIFFRACTION24chain 'D' and (resid 349 through 428 )D349 - 428
25X-RAY DIFFRACTION25chain 'E' and (resid 1 through 46 )E1 - 46
26X-RAY DIFFRACTION26chain 'E' and (resid 47 through 82 )E47 - 82
27X-RAY DIFFRACTION27chain 'E' and (resid 83 through 242 )E83 - 242
28X-RAY DIFFRACTION28chain 'E' and (resid 243 through 278 )E243 - 278
29X-RAY DIFFRACTION29chain 'E' and (resid 279 through 319 )E279 - 319
30X-RAY DIFFRACTION30chain 'E' and (resid 320 through 348 )E320 - 348
31X-RAY DIFFRACTION31chain 'E' and (resid 349 through 386 )E349 - 386
32X-RAY DIFFRACTION32chain 'E' and (resid 387 through 428 )E387 - 428
33X-RAY DIFFRACTION33chain 'F' and (resid 1 through 46 )F1 - 46
34X-RAY DIFFRACTION34chain 'F' and (resid 47 through 82 )F47 - 82
35X-RAY DIFFRACTION35chain 'F' and (resid 83 through 242 )F83 - 242
36X-RAY DIFFRACTION36chain 'F' and (resid 243 through 278 )F243 - 278
37X-RAY DIFFRACTION37chain 'F' and (resid 279 through 319 )F279 - 319
38X-RAY DIFFRACTION38chain 'F' and (resid 320 through 348 )F320 - 348
39X-RAY DIFFRACTION39chain 'F' and (resid 349 through 386 )F349 - 386
40X-RAY DIFFRACTION40chain 'F' and (resid 387 through 409 )F387 - 409
41X-RAY DIFFRACTION41chain 'F' and (resid 410 through 428 )F410 - 428
42X-RAY DIFFRACTION42chain 'G' and (resid 1 through 82 )G1 - 82
43X-RAY DIFFRACTION43chain 'G' and (resid 83 through 242 )G83 - 242
44X-RAY DIFFRACTION44chain 'G' and (resid 243 through 278 )G243 - 278
45X-RAY DIFFRACTION45chain 'G' and (resid 279 through 319 )G279 - 319
46X-RAY DIFFRACTION46chain 'G' and (resid 320 through 348 )G320 - 348
47X-RAY DIFFRACTION47chain 'G' and (resid 349 through 386 )G349 - 386
48X-RAY DIFFRACTION48chain 'G' and (resid 387 through 427 )G387 - 427
49X-RAY DIFFRACTION49chain 'H' and (resid 1 through 82 )H1 - 82
50X-RAY DIFFRACTION50chain 'H' and (resid 83 through 242 )H83 - 242
51X-RAY DIFFRACTION51chain 'H' and (resid 243 through 278 )H243 - 278
52X-RAY DIFFRACTION52chain 'H' and (resid 279 through 319 )H279 - 319
53X-RAY DIFFRACTION53chain 'H' and (resid 320 through 428 )H320 - 428

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