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- PDB-3e6q: Putative 5-carboxymethyl-2-hydroxymuconate isomerase from Pseudom... -

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Basic information

Entry
Database: PDB / ID: 3e6q
TitlePutative 5-carboxymethyl-2-hydroxymuconate isomerase from Pseudomonas aeruginosa.
Componentsputative 5-carboxymethyl-2-hydroxymuconate isomerase
KeywordsISOMERASE / structural genomics / APC7683 / PSI-2 / Protein Structure Initiative / Midwest Center for Structural Genomics / MCSG
Function / homology
Function and homology information


5-carboxymethyl-2-hydroxymuconate delta-isomerase activity / catabolic process
Similarity search - Function
5-carboxymethyl-2-hydroxymuconate isomerase / 5-carboxymethyl-2-hydroxymuconate isomerase / Macrophage Migration Inhibitory Factor / Macrophage Migration Inhibitory Factor / Tautomerase/MIF superfamily / 2-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
ACETATE ION / FORMIC ACID / IMIDAZOLE / 5-carboxymethyl-2-hydroxymuconate isomerase
Similarity search - Component
Biological speciesPseudomonas aeruginosa (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 1.75 Å
AuthorsOsipiuk, J. / Xu, X. / Cui, H. / Savchenko, A. / Edwards, A.M. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)
CitationJournal: To be Published
Title: X-ray crystal structure of putative 5-carboxymethyl-2-hydroxymuconate isomerase from Pseudomonas aeruginosa.
Authors: Osipiuk, J. / Xu, X. / Cui, H. / Savchenko, A. / Edwards, A.M. / Joachimiak, A.
History
DepositionAug 15, 2008Deposition site: RCSB / Processing site: RCSB
Revision 1.0Aug 26, 2008Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Advisory / Refinement description / Version format compliance
Revision 1.2Oct 25, 2017Group: Refinement description / Category: software
Item: _software.classification / _software.contact_author ..._software.classification / _software.contact_author / _software.contact_author_email / _software.date / _software.language / _software.location / _software.name / _software.type / _software.version
Revision 1.3May 13, 2020Group: Database references / Derived calculations / Structure summary
Category: audit_author / citation_author / struct_conn
Item: _audit_author.name / _citation_author.name / _struct_conn.pdbx_leaving_atom_flag
Revision 1.4Nov 6, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / pdbx_struct_conn_angle / struct_conn / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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.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 / _struct_conn.pdbx_dist_value / _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.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_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: putative 5-carboxymethyl-2-hydroxymuconate isomerase
B: putative 5-carboxymethyl-2-hydroxymuconate isomerase
C: putative 5-carboxymethyl-2-hydroxymuconate isomerase
D: putative 5-carboxymethyl-2-hydroxymuconate isomerase
E: putative 5-carboxymethyl-2-hydroxymuconate isomerase
F: putative 5-carboxymethyl-2-hydroxymuconate isomerase
G: putative 5-carboxymethyl-2-hydroxymuconate isomerase
H: putative 5-carboxymethyl-2-hydroxymuconate isomerase
I: putative 5-carboxymethyl-2-hydroxymuconate isomerase
J: putative 5-carboxymethyl-2-hydroxymuconate isomerase
K: putative 5-carboxymethyl-2-hydroxymuconate isomerase
L: putative 5-carboxymethyl-2-hydroxymuconate isomerase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)193,27759
Polymers190,53912
Non-polymers2,73847
Water33,5621863
1
A: putative 5-carboxymethyl-2-hydroxymuconate isomerase
B: putative 5-carboxymethyl-2-hydroxymuconate isomerase
C: putative 5-carboxymethyl-2-hydroxymuconate isomerase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,34016
Polymers47,6353
Non-polymers70613
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area10700 Å2
ΔGint-35 kcal/mol
Surface area14790 Å2
MethodPISA
2
D: putative 5-carboxymethyl-2-hydroxymuconate isomerase
E: putative 5-carboxymethyl-2-hydroxymuconate isomerase
F: putative 5-carboxymethyl-2-hydroxymuconate isomerase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,17912
Polymers47,6353
Non-polymers5449
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area9910 Å2
ΔGint-18 kcal/mol
Surface area15290 Å2
MethodPISA
3
G: putative 5-carboxymethyl-2-hydroxymuconate isomerase
H: putative 5-carboxymethyl-2-hydroxymuconate isomerase
I: putative 5-carboxymethyl-2-hydroxymuconate isomerase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,44417
Polymers47,6353
Non-polymers81014
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area10850 Å2
ΔGint-12 kcal/mol
Surface area14570 Å2
MethodPISA
4
J: putative 5-carboxymethyl-2-hydroxymuconate isomerase
K: putative 5-carboxymethyl-2-hydroxymuconate isomerase
L: putative 5-carboxymethyl-2-hydroxymuconate isomerase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,31314
Polymers47,6353
Non-polymers67911
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area10190 Å2
ΔGint1 kcal/mol
Surface area15330 Å2
MethodPISA
Unit cell
Length a, b, c (Å)172.796, 145.243, 122.252
Angle α, β, γ (deg.)90.000, 134.910, 90.000
Int Tables number5
Space group name H-MC121
Detailsauthors state that the biological unit is putative trimer

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Components

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Protein , 1 types, 12 molecules ABCDEFGHIJKL

#1: Protein
putative 5-carboxymethyl-2-hydroxymuconate isomerase


Mass: 15878.224 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas aeruginosa (bacteria) / Strain: PAO1 / Gene: PA1966 / Plasmid: pET15b modified / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q9I2D8

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Non-polymers , 7 types, 1910 molecules

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


Mass: 62.068 Da / Num. of mol.: 17 / Source method: obtained synthetically / Formula: C2H6O2
#3: Chemical
ChemComp-FMT / FORMIC ACID


Mass: 46.025 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: CH2O2
#4: Chemical ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C2H3O2
#5: Chemical
ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Na
#6: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C3H8O3
#7: Chemical ChemComp-IMD / IMIDAZOLE


Mass: 69.085 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3H5N2
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1863 / Source method: isolated from a natural source / Formula: H2O

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Details

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: 2.85 Å3/Da / Density % sol: 56.86 %
Crystal growTemperature: 294 K / Method: vapor diffusion, hanging drop / pH: 4.6
Details: 0.1 M sodium acetate, 3.5 M sodium formate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 294K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.9792 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Apr 22, 2008
RadiationMonochromator: double crystal monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9792 Å / Relative weight: 1
ReflectionResolution: 1.75→45 Å / Num. all: 213832 / Num. obs: 213832 / % possible obs: 99.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 7.6 % / Biso Wilson estimate: 29.2 Å2 / Rmerge(I) obs: 0.11 / Χ2: 1.799 / Net I/σ(I): 24.6
Reflection shellResolution: 1.75→1.78 Å / Redundancy: 6.3 % / Rmerge(I) obs: 0.862 / Mean I/σ(I) obs: 1.96 / Num. unique all: 10486 / Χ2: 1.016 / % possible all: 98.4

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Processing

Software
NameVersionClassificationNB
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACT3.006data extraction
SBC-Collectdata collection
SHELXDphasing
MLPHAREphasing
DMphasing
SOLVEphasing
RESOLVEphasing
HKL-3000phasing
RefinementMethod to determine structure: SAD / Resolution: 1.75→45 Å / Cor.coef. Fo:Fc: 0.975 / Cor.coef. Fo:Fc free: 0.966 / WRfactor Rfree: 0.19 / WRfactor Rwork: 0.176 / Occupancy max: 1 / Occupancy min: 0.3 / FOM work R set: 0.923 / SU B: 3.033 / SU ML: 0.05 / SU R Cruickshank DPI: 0.103 / SU Rfree: 0.093 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.076 / ESU R Free: 0.078 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.164 10707 5 %RANDOM
Rwork0.136 ---
all0.137 213261 --
obs0.137 213261 99.41 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso max: 84.3 Å2 / Biso mean: 22.368 Å2 / Biso min: 8.66 Å2
Baniso -1Baniso -2Baniso -3
1-0.58 Å20 Å20.57 Å2
2---0.39 Å20 Å2
3---0.62 Å2
Refinement stepCycle: LAST / Resolution: 1.75→45 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms11406 0 177 1863 13446
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0170.02212716
X-RAY DIFFRACTIONr_bond_other_d0.0020.028696
X-RAY DIFFRACTIONr_angle_refined_deg1.5861.97517316
X-RAY DIFFRACTIONr_angle_other_deg1.074321203
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.16351779
X-RAY DIFFRACTIONr_dihedral_angle_2_deg32.80323.896652
X-RAY DIFFRACTIONr_dihedral_angle_3_deg12.808152178
X-RAY DIFFRACTIONr_dihedral_angle_4_deg14.07415137
X-RAY DIFFRACTIONr_chiral_restr0.1080.21951
X-RAY DIFFRACTIONr_gen_planes_refined0.0070.0214854
X-RAY DIFFRACTIONr_gen_planes_other0.0020.022701
X-RAY DIFFRACTIONr_nbd_refined0.2290.22387
X-RAY DIFFRACTIONr_nbd_other0.230.210061
X-RAY DIFFRACTIONr_nbtor_refined0.1730.25903
X-RAY DIFFRACTIONr_nbtor_other0.0880.27158
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.220.21519
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.1520.220
X-RAY DIFFRACTIONr_symmetry_vdw_other0.2580.285
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.1830.265
X-RAY DIFFRACTIONr_mcbond_it0.9381.57999
X-RAY DIFFRACTIONr_mcbond_other0.3061.53323
X-RAY DIFFRACTIONr_mcangle_it1.595212727
X-RAY DIFFRACTIONr_scbond_it2.51534769
X-RAY DIFFRACTIONr_scangle_it4.0634.54452
LS refinement shellResolution: 1.749→1.794 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.261 755 -
Rwork0.213 14230 -
all-14985 -
obs-14985 94.76 %
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)
11.2721-0.56810.2181.3741-0.56990.2797-0.01870.1686-0.0208-0.1489-0.00760.0048-0.0009-0.06520.0263-0.03560.0043-0.0016-0.0188-0.0212-0.028574.4647-34.782231.378
20.0043-0.02070.00940.1001-0.04560.0208-0.02010.0317-0.0616-0.0170.01130.00080.0257-0.00650.0088-0.03810.0169-0.022-0.0126-0.0083-0.030772.2837-30.274236.4971
31.09020.02570.24980.01680.03190.0989-0.05240.0705-0.11230.03460.02590.01740.0468-0.1240.0265-0.04340.0036-0.0178-0.04480.0096-0.029169.0198-37.219641.5028
40.2936-0.16740.08280.5705-0.22920.09310.00720.0461-0.021-0.03910.03950.02880.07450.0253-0.0467-0.03530.0176-0.0104-0.02760.0061-0.038169.7518-23.645136.3192
514.1012-0.9572-2.076218.03255.096717.3504-0.23880.5545-0.7172-0.89910.1174-0.1560.39750.78250.12140.04030.0007-0.03360.035-0.0127-0.076474.9974-23.094412.894
61.4024-0.49280.51430.83940.38280.66530.0470.0148-0.05750.07080.0426-0.00470.041-0.0875-0.0897-0.04590.0193-0.0088-0.0588-0.0017-0.016685.9892-23.738447.8588
70.07380.0850.01270.2345-0.0450.0283-0.01110.0250.0581-0.04450.0309-0.0970.01620.0471-0.0198-0.04920.01240.0113-0.03920.0002-0.020482.9855-17.991545.2598
82.81490.5023-0.76310.61590.11880.85930.03720.05240.2219-0.06020.0575-0.0617-0.04750.035-0.0947-0.05490.0038-0.0064-0.0669-0.0039-0.001691.0347-12.273747.4212
90.5279-0.23860.08210.1078-0.03710.0128-0.03470.0633-0.0253-0.01480.0349-0.165-0.03590.0113-0.0002-0.04220.01-0.0075-0.0431-0.0042-0.027274.6665-17.507843.4572
1013.9674-3.5896-0.585119.97626.69386.2161-0.2887-0.7933-0.60470.46940.682-0.41440.5804-0.2332-0.3933-0.0939-0.02540.0012-0.05090.048-0.021771.1917-39.264349.618
110.7589-0.4707-0.42971.0945-0.36650.98990.03430.03070.0301-0.0693-0.0206-0.1246-0.05480.0758-0.0138-0.03310.01150.0212-0.0069-0.0017-0.005487.0724-16.327926.0195
120.0067-0.0027-0.04340.00110.01770.28210.05020.1153-0.0611-0.0858-0.0388-0.0306-0.0054-0.0514-0.0114-0.0090.01940.0091-0.0279-0.0178-0.006480.5123-17.449426.6702
130.2409-0.30770.10520.4915-0.32760.425-0.00220.1647-0.0123-0.14190.0117-0.07120.025-0.0419-0.00940.00910.00560.02180.0019-0.0228-0.046377.8007-17.041518.3991
140.15270.034-0.0980.0075-0.02180.06290.08520.1502-0.0111-0.05830.0514-0.12040.01880.0293-0.1366-0.01070.01640.0084-0.0341-0.0077-0.034676.1714-12.85933.7659
1532.01423.5479-7.648518.4695-0.969633.38980.6493-0.4348-0.0140.1434-0.5513-1.3910.08011.8814-0.098-0.0441-0.0305-0.0333-0.0298-0.02940.05996.1466-7.060344.8332
166.7788-1.830.92090.9192-1.20332.2685-0.2897-0.0819-0.2060.15540.1410.3288-0.1177-0.5890.14870.00920.0224-0.04820.1213-0.07840.060656.934832.957930.8874
170.163-0.32250.09290.6931-0.16710.058-0.01130.0033-0.1039-0.2326-0.0423-0.0318-0.0190.03830.05360.02040.0122-0.03580.0024-0.0013-0.020770.809128.868820.9308
180.3259-0.5689-0.13571.00620.15560.5677-0.08470.1082-0.1066-0.0797-0.06510.09880.0694-0.09040.1497-0.021-0.0074-0.0006-0.023-0.03470.028671.657621.0528.4166
195.1123-1.2076-1.13161.83040.90471.11460.1060.0412-0.1855-0.3272-0.23150.12920.0403-0.03020.12550.04530.0242-0.02070.0019-0.0118-0.047772.694120.133418.4429
200.5591-0.7524-1.16471.11071.56562.4263-0.08460.1582-0.0631-0.0241-0.10850.16210.219-0.20450.1931-0.0311-0.0205-0.00250.0007-0.0410.049264.036521.632532.265
2117.524.2059-2.466113.7881-4.273124.85670.04720.09421.93910.0133-0.25110.5217-2.04880.40690.2040.03020.0548-0.04460.0363-0.02430.120759.759846.596937.5538
220.87180.00990.2072.68471.50862.04290.01930.0314-0.03490.09050.0147-0.07240.28380.0706-0.0340.00970.01270.0175-0.04510.018-0.018382.847215.168337.4779
230.4285-0.8251-0.4241.58870.81640.4195-0.091-0.0699-0.0030.21330.0441-0.0610.22350.12650.04680.0350.0080.0031-0.0598-0.0011-0.025480.661517.57840.8734
240.3036-0.00490.50311.42331.41682.26-0.0305-0.0978-0.09480.1707-0.10180.12630.2783-0.16440.13230.0428-0.03920.0422-0.0086-0.01430.023173.318214.591542.8487
251.95041.20020.4592.97421.64171.8269-0.1445-0.1570.01030.41670.00010.04210.45490.0310.14440.11180.02670.0241-0.05350.00850.005579.288411.823948.6394
260.41590.11411.28821.09621.01544.40180.002-0.0031-0.0583-0.0007-0.07960.1090.3520.1710.07760.0047-0.00830.0181-0.03-0.02680.021771.874813.871232.2149
277.7981-0.6221-15.70826.49277.483837.6674-0.1399-0.8304-0.38050.13170.1656-0.6351.23660.7766-0.02570.14620.02670.08660.07080.05480.13671.852216.620762.3547
280.4416-0.60220.23111.35950.17560.5679-0.0273-0.0431-0.0048-0.13050.01520.1770.2037-0.02790.0121-0.0846-0.00330.0029-0.0318-0.0072-0.016771.424636.599243.0916
298.28182.6923-1.01611.4455-0.26080.13310.0556-0.06730.4191-0.08270.11920.24830.1289-0.2255-0.1749-0.05640.01550.0078-0.0684-0.0225-0.039572.316238.9350.7808
300.0005-0.0168-0.01280.54120.41310.3153-0.05770.06060.0175-0.0057-0.05650.14840.126-0.06980.1142-0.0498-0.01850.0049-0.0048-0.0016-0.009266.432830.557243.8313
310.27720.0898-0.26980.73340.11070.3184-0.04040.0653-0.0628-0.0348-0.02230.22980.1027-0.14820.0627-0.0603-0.0091-0.0079-0.0243-0.02130.007862.61534.30541.9332
325.9702-1.7023-2.21412.4932-0.94422.0574-0.2488-0.36270.18610.48180.0387-0.18820.1630.21190.210.12160.01380.0337-0.05730.0263-0.023376.078814.524454.1821
331.06650.1188-0.10980.858-0.23221.5091-0.03810.06270.05080.00320.00890.1754-0.0395-0.11680.0292-0.01620.0133-0.0151-0.01180.01690.003722.007530.1435.9043
340.15970.066-0.07640.0393-0.0350.0375-0.03130.0978-0.0306-0.06890.01650.10080.066-0.07620.01480.01250.0005-0.0028-0.00840.0006-0.034426.153225.02567.0704
350.23520.0786-0.18380.2749-0.23690.2676-0.03120.1551-0.1469-0.0461-0.01360.2017-0.0274-0.02050.0449-0.0015-0.0243-0.01280.031-0.04020.001321.386418.23294.4663
360.06260.0657-0.01770.069-0.01850.005-0.02690.0468-0.0391-0.0736-0.07510.157-0.0281-0.08930.1020.00550.00380.0063-0.0146-0.0001-0.030930.83824.063914.6695
376.21028.413-0.341612.5409-4.987317.9192-0.1944-0.27661.0094-0.01970.36950.8062-0.8217-0.7677-0.175-0.01150.03170.0047-0.0224-0.0351-0.030226.633245.750920.6344
381.13740.3934-0.69041.8945-1.14950.8908-0.03150.0496-0.10210.0019-0.00690.04980.1406-0.09190.0385-0.0003-0.003-0.0014-0.02930.0013-0.066241.175123.1144-3.3993
390.35160.232-0.21340.4906-0.01360.1773-0.0193-0.0068-0.03470.0165-0.0529-0.01180.01950.01310.07220.001-0.0082-0.0071-0.04360.0166-0.046243.520725.29431.1258
403.7494-1.8386-0.32941.48350.63840.4196-0.124-0.2878-0.3084-0.1162-0.07970.32770.08550.28190.2036-0.03050.03060.0328-0.04120.03830.007347.950912.7439.1434
410.0112-0.03460.01480.1278-0.0950.1344-0.0555-0.0227-0.0141-0.0019-0.003-0.01790.03990.03610.0586-0.0099-0.02070.0169-0.01850.0153-0.04145.542223.75144.889
4213.389-4.7323-5.27913.4583-8.533414.54480.05321.0916-0.0881-0.9854-0.19450.75940.7819-1.19280.14140.0078-0.0882-0.02370.0133-0.04150.01722.026412.9692-2.5557
430.1284-0.1260.38421.5798-0.21051.16860.04740.0413-0.0859-0.017-0.0192-0.1022-0.0040.0873-0.0283-0.0212-0.0037-0.0059-0.03550.0102-0.077144.071841.330112.1713
440.72120.4594-0.3180.5113-0.05840.2352-0.06420.02140.0101-0.00210.03520.1207-0.0695-0.07380.0291-0.01020.0265-0.0097-0.00480.0262-0.037731.097438.85129.0119
450.9043-0.6985-0.28281.17111.2611.8096-0.1049-0.0824-0.02350.04540.12-0.05350.12530.0502-0.0151-0.02710.0208-0.0195-0.02210.0092-0.068144.261231.994123.3283
460.00360.07410.00521.6450.01490.09250.0309-0.0089-0.02390.0474-0.00180.0631-0.0128-0.0171-0.0291-0.00820.0190.0101-0.02650.0098-0.058533.554839.58516.7892
471.78420.1984-0.00474.5466-0.78474.6086-0.01110.10840.0955-0.0361-0.015-0.225-0.19890.10360.0261-0.07190.0174-0.0116-0.04480.0185-0.036355.179626.58726.8659
480.04660.4386-0.410946.1653-14.24736.18460.0143-0.0370.6765-0.2692-0.3003-1.0301-0.33020.37170.2860.0849-0.0311-0.00170.0353-0.01250.234849.44532.77936.9005
490.4710.3406-0.59461.0558-0.77910.90110.1269-0.00290.06420.05380.01120.0272-0.002-0.1498-0.1381-0.00480.01130.0142-0.03070.0152-0.010331.9655-7.62534.3196
500.1054-0.07350.23490.0513-0.1640.52370.01610.12020.0268-0.1240.0324-0.00270.0851-0.193-0.0485-0.0242-0.0423-0.0107-0.0007-0.0184-0.01121.0567-23.842912.674
513.5474-0.9814-0.57290.30810.03290.52410.1176-0.09850.4933-0.03060.0115-0.0618-0.2338-0.0352-0.12910.036-0.01830.0332-0.0282-0.02530.038235.5907-3.739916.2018
520.37180.33780.34122.06780.71621.45150.10180.09580.1984-0.03130.03390.0859-0.1245-0.1435-0.1357-0.02320.02010.0327-0.03280.03350.021325.1695-3.870911.5696
533.54850.3881-0.38520.4784-0.05410.04210.01740.10150.1567-0.05380.03540.0148-0.0849-0.0926-0.05270.0006-0.01710.0102-0.0488-0.0087-0.022839.1704-8.403212.5744
541.43970.4141-0.35050.4709-0.14460.7346-0.0028-0.0960.06570.07470.05460.0832-0.028-0.0684-0.0518-0.0222-0.008-0.0001-0.02050.0017-0.047227.8857-22.805519.7541
550.82510.1232-0.53740.0184-0.08020.35-0.0256-0.0415-0.06740.01390.0221-0.03060.04290.07370.0035-0.03170.00110.0025-0.0348-0.0178-0.033132.3542-25.562721.6769
561.806-1.7646-1.69382.84731.54562.2491-0.2189-0.1962-0.12930.11260.1332-0.04120.17450.14550.0857-0.0270.01560.0138-0.05560.0104-0.020636.0797-33.347825.5519
570.26030.1403-0.19210.0757-0.10360.14170.1161-0.03090.0186-0.0422-0.05310.03390.0130.0691-0.0631-0.0127-0.00320.0069-0.0318-0.0092-0.021432.8797-15.216723.7931
589.9559-2.5485-0.556430.09553.795819.76560.4120.5160.5169-1.2098-0.36171.54751.0385-1.2496-0.05030.00520.0208-0.0257-0.01220.05840.131513.8707-10.953110.7847
590.9944-0.1357-0.30390.41740.21030.1643-0.003-0.2002-0.06430.14880.1186-0.0128-0.1312-0.149-0.1156-0.0167-0.0254-0.028-0.0263-0.0167-0.023347.9253-22.464616.0225
600.3168-0.1681-0.50850.08920.26980.8162-0.0122-0.1533-0.02170.03530.0253-0.0034-0.09290.0315-0.013-0.0529-0.0196-0.0123-0.0486-0.0238-0.072253.9142-24.32974.8049
610.25910.0028-0.16110-0.00170.10020.0355-0.06630.0388-0.03730.0251-0.0088-0.0830.016-0.0606-0.0137-0.0111-0.016-0.025-0.0131-0.04548.0103-16.357913.5793
620.80480.05790.0940.0053-0.06324.13420.0621-0.12110.0750.00140.0033-0.057-0.22370.1345-0.0654-0.0422-0.01980.0053-0.0579-0.0129-0.061954.4936-13.33747.0119
630.3918-0.1591-0.18150.09320.09420.09880.0649-0.08220.1095-0.05150.04270.0188-0.01220.0177-0.1076-0.0303-0.0187-0.0019-0.004-0.0181-0.03644.8419-14.897320.1196
6425.33915.68333.31482.97870.620232.832-0.5140.0982-2.15260.06660.5726-0.31992.16040.3432-0.05860.05870.02230.0676-0.01860.05750.094242.0256-38.366726.6354
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A-4 - 24
2X-RAY DIFFRACTION2A25 - 77
3X-RAY DIFFRACTION3A78 - 97
4X-RAY DIFFRACTION4A98 - 115
5X-RAY DIFFRACTION5A116 - 121
6X-RAY DIFFRACTION6B-4 - 23
7X-RAY DIFFRACTION7B24 - 79
8X-RAY DIFFRACTION8B80 - 98
9X-RAY DIFFRACTION9B99 - 115
10X-RAY DIFFRACTION10B116 - 121
11X-RAY DIFFRACTION11C-4 - 24
12X-RAY DIFFRACTION12C25 - 76
13X-RAY DIFFRACTION13C77 - 98
14X-RAY DIFFRACTION14C99 - 116
15X-RAY DIFFRACTION15C117 - 121
16X-RAY DIFFRACTION16D-5 - 5
17X-RAY DIFFRACTION17D6 - 37
18X-RAY DIFFRACTION18D38 - 79
19X-RAY DIFFRACTION19D80 - 97
20X-RAY DIFFRACTION20D98 - 116
21X-RAY DIFFRACTION21D117 - 122
22X-RAY DIFFRACTION22E-5 - 23
23X-RAY DIFFRACTION23E24 - 58
24X-RAY DIFFRACTION24E59 - 73
25X-RAY DIFFRACTION25E74 - 98
26X-RAY DIFFRACTION26E99 - 121
27X-RAY DIFFRACTION27F-6 - -1
28X-RAY DIFFRACTION28F0 - 19
29X-RAY DIFFRACTION29F20 - 24
30X-RAY DIFFRACTION30F25 - 79
31X-RAY DIFFRACTION31F80 - 110
32X-RAY DIFFRACTION32F111 - 121
33X-RAY DIFFRACTION33G-4 - 24
34X-RAY DIFFRACTION34G25 - 76
35X-RAY DIFFRACTION35G77 - 98
36X-RAY DIFFRACTION36G99 - 115
37X-RAY DIFFRACTION37G116 - 121
38X-RAY DIFFRACTION38H-4 - 22
39X-RAY DIFFRACTION39H23 - 71
40X-RAY DIFFRACTION40H72 - 83
41X-RAY DIFFRACTION41H84 - 115
42X-RAY DIFFRACTION42H116 - 121
43X-RAY DIFFRACTION43I-4 - 36
44X-RAY DIFFRACTION44I37 - 65
45X-RAY DIFFRACTION45I66 - 83
46X-RAY DIFFRACTION46I84 - 110
47X-RAY DIFFRACTION47I111 - 121
48X-RAY DIFFRACTION48J-5 - 0
49X-RAY DIFFRACTION49J1 - 44
50X-RAY DIFFRACTION50J45 - 61
51X-RAY DIFFRACTION51J62 - 74
52X-RAY DIFFRACTION52J75 - 96
53X-RAY DIFFRACTION53J97 - 121
54X-RAY DIFFRACTION54K-5 - 14
55X-RAY DIFFRACTION55K15 - 79
56X-RAY DIFFRACTION56K80 - 98
57X-RAY DIFFRACTION57K99 - 116
58X-RAY DIFFRACTION58K117 - 121
59X-RAY DIFFRACTION59L-5 - 13
60X-RAY DIFFRACTION60L14 - 24
61X-RAY DIFFRACTION61L25 - 79
62X-RAY DIFFRACTION62L80 - 97
63X-RAY DIFFRACTION63L98 - 116
64X-RAY DIFFRACTION64L117 - 121

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