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- PDB-8qn5: M. tuberculosis salicylate synthase MbtI in complex with methyl-A... -

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Basic information

Entry
Database: PDB / ID: 8qn5
TitleM. tuberculosis salicylate synthase MbtI in complex with methyl-AMT (new crystal form)
ComponentsSalicylate synthase
KeywordsLYASE / salicylate / isochorismate / chorismate / mycobactins
Function / homology
Function and homology information


isochorismate lyase / isochorismate pyruvate lyase activity / catechol-containing siderophore biosynthetic process / isochorismate synthase / isochorismate synthase activity / oxo-acid-lyase activity / salicylic acid biosynthetic process / cellular response to iron ion starvation / chorismate mutase / chorismate mutase activity ...isochorismate lyase / isochorismate pyruvate lyase activity / catechol-containing siderophore biosynthetic process / isochorismate synthase / isochorismate synthase activity / oxo-acid-lyase activity / salicylic acid biosynthetic process / cellular response to iron ion starvation / chorismate mutase / chorismate mutase activity / response to host immune response / tryptophan biosynthetic process / magnesium ion binding / plasma membrane
Similarity search - Function
Salicylate synthase / Anthranilate synthase component I-like / ADC synthase / Chorismate-utilising enzyme, C-terminal / chorismate binding enzyme
Similarity search - Domain/homology
Chem-0GA / CITRATE ANION / AMMONIUM ION / Salicylate synthase
Similarity search - Component
Biological speciesMycobacterium tuberculosis H37Rv (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.544 Å
AuthorsMori, M. / Villa, S. / Meneghetti, M. / Bellinzoni, M.
Funding support Italy, 1items
OrganizationGrant numberCountry
University and Research - University of Milan Italy
CitationJournal: Pharmaceuticals / Year: 2023
Title: Structural Study of a New MbtI-Inhibitor Complex: Towards an Optimized Model for Structure-Based Drug Discovery.
Authors: Mori, M. / Villa, S. / Chiarelli, L.R. / Meneghetti, F. / Bellinzoni, M.
History
DepositionSep 25, 2023Deposition site: PDBE / Processing site: PDBE
Revision 1.0Nov 15, 2023Provider: repository / Type: Initial release
Revision 1.1Dec 6, 2023Group: Database references / Other / Category: citation / pdbx_database_status
Item: _citation.pdbx_database_id_PubMed / _citation.title / _pdbx_database_status.status_code_sf

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Salicylate synthase
B: Salicylate synthase
C: Salicylate synthase
D: Salicylate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)197,64318
Polymers195,7984
Non-polymers1,84614
Water25,5451418
1
A: Salicylate synthase
hetero molecules


  • defined by author
  • Evidence: gel filtration
  • 49.6 kDa, 1 polymers
Theoretical massNumber of molelcules
Total (without water)49,5615
Polymers48,9491
Non-polymers6114
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Salicylate synthase
hetero molecules


  • defined by author
  • 49.3 kDa, 1 polymers
Theoretical massNumber of molelcules
Total (without water)49,2984
Polymers48,9491
Non-polymers3483
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Salicylate synthase
hetero molecules


  • defined by author
  • 49.3 kDa, 1 polymers
Theoretical massNumber of molelcules
Total (without water)49,3165
Polymers48,9491
Non-polymers3664
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Salicylate synthase
hetero molecules


  • defined by author
  • 49.5 kDa, 1 polymers
Theoretical massNumber of molelcules
Total (without water)49,4694
Polymers48,9491
Non-polymers5193
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)95.635, 83.064, 126.258
Angle α, β, γ (deg.)90, 111.66, 90
Int Tables number4
Space group name H-MP1211

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Components

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Protein , 1 types, 4 molecules ABCD

#1: Protein
Salicylate synthase /


Mass: 48949.383 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mycobacterium tuberculosis H37Rv (bacteria)
Gene: mbtI / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P9WFX1

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Non-polymers , 5 types, 1432 molecules

#2: Chemical
ChemComp-0GA / 3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid


Mass: 238.193 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C11H10O6 / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C3H8O3
#4: Chemical ChemComp-FLC / CITRATE ANION / Citric acid


Mass: 189.100 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C6H5O7
#5: Chemical ChemComp-NH4 / AMMONIUM ION / Ammonium


Mass: 18.038 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: H4N
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1418 / 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: 2.51 Å3/Da / Density % sol: 50.99 %
Crystal growTemperature: 277 K / Method: vapor diffusion, sitting drop / pH: 5.6
Details: 16% PEG 3350, 0.1 M sodium citrate pH 5.6, 2% tacsimate

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SOLEIL / Beamline: PROXIMA 2 / Wavelength: 0.980131 Å
DetectorType: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Apr 15, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.980131 Å / Relative weight: 1
ReflectionResolution: 1.544→117.345 Å / Num. obs: 211264 / % possible obs: 94.7 % / Redundancy: 7.04 %
Details: Some remarks regarding the mmCIF items written, the PDB Exchange Dictionary (PDBx/mmCIF) Version 5.0 supporting the data files in the current PDB archive (dictionary version 5.325, last ...Details: Some remarks regarding the mmCIF items written, the PDB Exchange Dictionary (PDBx/mmCIF) Version 5.0 supporting the data files in the current PDB archive (dictionary version 5.325, last updated 2020-04-13: http://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Index/) and the actual quantities provided by MRFANA (https://github.com/githubgphl/MRFANA) from the autoPROC package (https://www.globalphasing.com/autoproc/). In general, the mmCIF categories here should provide items that are currently used in the PDB archive. If there are alternatives, the one recommended by the PDB developers has been selected. The distinction between *_all and *_obs quantities is not always clear: often only one version is actively used within the PDB archive (or is the one recommended by PDB developers). The intention of distinguishing between classes of reflections before and after some kind of observation criterion was applied, can in principle be useful - but such criteria change in various ways throughout the data processing steps (rejection of overloaded or too partial reflections, outlier/misfit rejections during scaling etc) and there is no retrospect computation of data scaling/merging statistics for the reflections used in the final refinement (where another observation criterion might have been applied). Typical data processing will usually only provide one version of statistics at various stages and these are given in the recommended item here, irrespective of the "_all" and "_obs" connotation, see e.g. the use of _reflns.pdbx_Rmerge_I_obs, _reflns.pdbx_Rrim_I_all and _reflns.pdbx_Rpim_I_all. Please note that all statistics related to "merged intensities" (or "merging") are based on inverse-variance weighting of the individual measurements making up a symmetry-unique reflection. This is standard for several decades now, even if some of the dictionary definitions seem to suggest that a simple "mean" or "average" intensity is being used instead. R-values are always given for all symmetry-equivalent reflections following Friedel's law, i.e. Bijvoet pairs are not treated separately (since we want to describe the overall mean intensity and not the mean I(+) and I(-) here). The Rrim metric is identical to the Rmeas R-value and only differs in name. _reflns.pdbx_number_measured_all is the number of measured intensities just before the final merging step (at which point no additional rejection takes place). _reflns.number_obs is the number of symmetry-unique observations, i.e. the result of merging those measurements via inverse-variance weighting. _reflns.pdbx_netI_over_sigmaI is based on the merged intensities (_reflns.number_obs) as expected. _reflns.pdbx_redundancy is synonymous with "multiplicity". The per-shell item _reflns_shell.number_measured_all corresponds to the overall value _reflns.pdbx_number_measured_all. The per-shell item _reflns_shell.number_unique_all corresponds to the overall value _reflns.number_obs. The per-shell item _reflns_shell.percent_possible_all corresponds to the overall value _reflns.percent_possible_obs. The per-shell item _reflns_shell.meanI_over_sigI_obs corresponds to the overall value given as _reflns.pdbx_netI_over_sigmaI. But be aware of the incorrect definition of the former in the current dictionary!
CC1/2: 0.998 / CC1/2 anomalous: -0.166 / Rmerge(I) obs: 0.0672 / Rpim(I) all: 0.0272 / Rrim(I) all: 0.0726 / AbsDiff over sigma anomalous: 0.598 / Baniso tensor eigenvalue 1: 0 Å2 / Baniso tensor eigenvalue 2: 5.321 Å2 / Baniso tensor eigenvalue 3: 4.4751 Å2 / Baniso tensor eigenvector 1 ortho1: 0.9984 / Baniso tensor eigenvector 1 ortho2: 0 / Baniso tensor eigenvector 1 ortho3: 0.0563 / Baniso tensor eigenvector 2 ortho1: 0 / Baniso tensor eigenvector 2 ortho2: 1 / Baniso tensor eigenvector 2 ortho3: 0 / Baniso tensor eigenvector 3 ortho1: -0.0563 / Baniso tensor eigenvector 3 ortho2: 0 / Baniso tensor eigenvector 3 ortho3: 0.9984 / Aniso diffraction limit 1: 1.544 Å / Aniso diffraction limit 2: 1.697 Å / Aniso diffraction limit 3: 1.702 Å / Aniso diffraction limit axis 1 ortho1: 0.99027 / Aniso diffraction limit axis 1 ortho2: 0 / Aniso diffraction limit axis 1 ortho3: 0.13941 / Aniso diffraction limit axis 2 ortho1: 0 / Aniso diffraction limit axis 2 ortho2: 1 / Aniso diffraction limit axis 2 ortho3: 0 / Aniso diffraction limit axis 3 ortho1: -0.13941 / Aniso diffraction limit axis 3 ortho2: 0 / Aniso diffraction limit axis 3 ortho3: 0.99027 / Net I/σ(I): 12.57 / Num. measured all: 1487808 / Observed signal threshold: 1.2 / Orthogonalization convention: pdb / % possible anomalous: 94.6 / % possible ellipsoidal: 94.7 / % possible ellipsoidal anomalous: 94.6 / % possible spherical: 78.6 / % possible spherical anomalous: 78.2 / Redundancy anomalous: 3.58 / Signal type: local
Reflection shell
Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. measured allNum. measured obsNum. unique allNum. unique obsCC1/2CC1/2 anomalousRpim(I) allRrim(I) allAbsDiff over sigma anomalous% possible anomalous% possible ellipsoidal% possible ellipsoidal anomalous% possible spherical% possible spherical anomalousRedundancy anomalous% possible all
4.583-117.3457.070.036136.07747147471410563105630.997-0.0810.01490.03910.52199.810099.810099.83.7100
3.627-4.5837.110.040534.78750667506610563105630.998-0.2870.01640.04370.6031001001001001003.64100
3.163-3.6276.770.048729.69715137151310564105640.997-0.2830.02010.05270.63799.799.899.799.899.73.4699.8
2.871-3.1637.020.058925.08741917419110563105630.997-0.2180.02390.06360.63310099.810099.81003.5799.8
2.663-2.8717.230.069820.87763607636010563105630.995-0.1970.02790.07530.63199.999.699.999.699.93.6799.6
2.505-2.6637.320.08217.9773517735110563105630.994-0.1440.03250.08830.64699.799.599.799.599.73.7299.5
2.378-2.5057.380.09515.44779507795010563105630.993-0.0990.03740.10220.63199.699.499.699.499.63.7499.4
2.273-2.3787.090.109113.28749447494410564105640.992-0.080.04390.11770.64599.599.399.599.399.53.5999.3
2.185-2.2736.750.133911.14713227132210563105630.989-0.070.05530.1450.66199.499.199.499.199.43.4299.1
2.109-2.1857.130.16719.61753557535510563105630.986-0.0450.06690.18020.68899.399.199.399.199.33.6199.1
2.042-2.1097.220.19548.07762187621810563105630.9830.0130.07770.21040.67599.298.999.298.999.23.6598.9
1.983-2.0427.290.23026.7770077700710563105630.9780.040.09110.24780.64699.198.899.198.899.13.6898.8
1.93-1.9836.760.27455.1714497144910564105640.9630.0780.11330.29730.61498.998.798.998.798.93.4298.7
1.882-1.936.780.33794.05715787157810563105630.9470.0820.140.36620.58798.998.698.998.698.93.4298.6
1.839-1.8827.050.41913.31744897448910563105630.9260.0040.1690.45230.5598.798.598.798.598.73.5698.5
1.799-1.8397.130.50152.74753237532310563105630.9080.0120.20070.54060.53398.698.498.698.498.63.698.4
1.763-1.7997.210.61222.27761417614110563105630.870.0120.24320.65930.52298.498.198.498.198.43.6498.1
1.728-1.7637.240.73491.88764737647310564105640.8310.0010.29170.79130.51396.596.296.596.296.53.6596.2
1.684-1.7287.120.80081.74751767517610563105630.7850.0120.32030.86330.51874.374.174.368.568.73.5974.1
1.544-1.6846.170.79821.62651886518810563105630.752-0.010.33860.86950.50457.662.157.617.215.83.3162.1

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Processing

Software
NameVersionClassification
BUSTER2.10.4refinement
autoPROC1.0.5 20230726data processing
autoPROCJun 30, 2023data processing
Aimless0.7.13data scaling
autoPROC2.3.94data processing
autoPROCdata reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.544→117.34 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.952 / SU R Cruickshank DPI: 0.094 / Cross valid method: THROUGHOUT / SU R Blow DPI: 0.097 / SU Rfree Blow DPI: 0.092 / SU Rfree Cruickshank DPI: 0.091
RfactorNum. reflection% reflectionSelection details
Rfree0.2078 10546 -RANDOM
Rwork0.1828 ---
obs0.184 211264 78.6 %-
Displacement parametersBiso mean: 33.85 Å2
Baniso -1Baniso -2Baniso -3
1--0.4405 Å20 Å2-0.079 Å2
2--0.7168 Å20 Å2
3----0.2763 Å2
Refine analyzeLuzzati coordinate error obs: 0.2 Å
Refinement stepCycle: LAST / Resolution: 1.544→117.34 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12855 0 127 1418 14400
Refine LS restraints
Refine-IDTypeDev idealNumberRestraint functionWeight
X-RAY DIFFRACTIONt_bond_d0.0113340HARMONIC2
X-RAY DIFFRACTIONt_angle_deg0.9718164HARMONIC2
X-RAY DIFFRACTIONt_dihedral_angle_d6217SINUSOIDAL2
X-RAY DIFFRACTIONt_gen_planes2363HARMONIC5
X-RAY DIFFRACTIONt_it13340HARMONIC10
X-RAY DIFFRACTIONt_chiral_improper_torsion1761SEMIHARMONIC5
X-RAY DIFFRACTIONt_ideal_dist_contact13593SEMIHARMONIC4
X-RAY DIFFRACTIONt_omega_torsion4.13
X-RAY DIFFRACTIONt_other_torsion2.42
LS refinement shellResolution: 1.544→1.64 Å
RfactorNum. reflection% reflection
Rfree0.2994 218 -
Rwork0.259 --
obs--9.61 %
Refinement TLS params.

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)
13.1185-0.1690.70481.7891-0.29621.62160.03470.1862-0.25560.1862-0.1015-0.0001-0.2556-0.00010.06680.0352-0.01540.00180.0421-0.06570.0706-22.4134-0.1093-0.3726
20.8416-0.0315-0.31953.80641.37141.97270.08450.11660.2780.1166-0.02410.03760.2780.0376-0.06040.01690.0215-0.03120.04060.02020.0454-21.8417-24.4504-3.8536
31.9403-0.68270.36351.68380.39744.19830.04410.02080.13850.0208-0.011-0.08190.1385-0.0819-0.03310.0835-0.01390.00360.05730.02430.0724-31.1735-27.4121-4.4482
40.80160.1855-0.60381.2330.57431.5745-0.03-0.00140.159-0.0014-0.0295-0.05780.159-0.05780.0595-0.01560.0084-0.0083-0.0263-0.0028-0.0397-33.2054-19.7272-11.4105
51.72140.80750.66311.70730.62942.15780.0740.1190.05270.119-0.08210.01020.05270.01020.0082-0.01430.0160.00090.03120.00150.016-26.4062-13.0487-3.9454
60.9436-0.55141.92121.99470.49291.377-0.0470.365-0.28630.365-0.35630.5529-0.28630.55290.40320.2538-0.0988-0.02640.248-0.04330.2724-14.49243.45972.3829
71.29390.09940.30650.62380.10611.0579-0.0488-0.1264-0.0999-0.1264-0.01140.0101-0.09990.01010.06020.0170.0141-0.01730.02520.01620.0403-29.406-6.0784-21.2165
812.61231.4814-10.586122.3307-40.051179.28070.80821.3107-2.5291.31070.2333-0.7558-2.529-0.7558-1.04150.030.04670.02060.21160.11750.2632-45.4895-4.55-15.9134
96.1565-2.70662.543311.9612-6.30536.47490.1048-0.2396-0.2552-0.2396-0.0290.1263-0.25520.1263-0.07570.13150.01740.05940.2534-0.03340.2693-51.1712-5.4179-22.4738
104.6806-4.81793.58645.451-2.52994.3137-0.12450.1146-0.0820.1146-0.0542-0.0741-0.082-0.07410.17870.0859-0.00420.00170.2739-0.00870.2414-49.5757-10.2446-9.7104
110.9890.04760.31190.68960.10381.6158-0.019-0.06020.0917-0.0602-0.0437-0.14180.0917-0.14180.0627-0.00770.0142-0.02440.0289-0.00150.0074-33.9605-13.2623-20.0238
125.27891.88313.65513.22242.01115.1429-0.1748-0.2601-0.2378-0.2601-0.02060.0085-0.23780.00850.19550.1389-0.0016-0.01270.0980.06740.1452-27.09140.3544-27.0451
130.5750.1826-0.5893.0167-1.37294.8009-0.0496-0.15510.2647-0.1551-0.057-0.08620.2647-0.08620.10660.0991-0.0208-0.01370.1016-0.01420.2111.5705-22.9089-9.1013
141.44270.6599-0.06322.30180.04960.75150.04210.0425-0.07340.0425-0.0545-0.0398-0.0734-0.03980.0124-0.01650.0092-0.0034-0.0011-0.0056-0.00433.56620.7873-8.8267
154.58320.606-2.720813.9639-6.93728.0888-0.07470.2566-0.15240.25660.1119-0.0719-0.1524-0.0719-0.03720.0842-0.0137-0.02390.0807-0.04620.06318.73743.9753-1.1675
161.48090.6466-0.37331.3117-0.80851.24680.0239-0.058-0.0069-0.058-0.01980.0131-0.00690.0131-0.0042-0.03810.0142-0.0042-0.0227-0.0055-0.03525.712-5.3574-9.9709
173.16223.0703-5.78885.242-6.790716.1374-0.1448-0.81780.2913-0.81780.3566-0.39210.2913-0.3921-0.21180.4023-0.0773-0.02420.3345-0.13090.24830.3349-21.1422-26.3698
180.72524.00326.632518.36862.215717.0951-1.1156-2.2620.9122-2.2620.7163-0.14760.9122-0.14760.39930.8523-0.08330.09550.43950.02050.042914.1467-1.5524-41.8733
191.762-0.0389-0.58471.5292-0.08140.94480.0138-0.35960.0649-0.35960.0069-0.07070.0649-0.0707-0.02070.12820.0250.03160.1232-0.00940.039514.1074-7.2339-23.6773
203.0347-0.1218-0.3324.36662.9193.5940.0231-0.26340.2496-0.26340.06050.05660.24960.0566-0.08350.18010.04270.0020.2407-0.05230.166132.3305-12.7166-26.7257
210.5796-1.423-1.31382.51441.76072.9415-0.03310.03030.08760.03030.10820.23620.08760.2362-0.07510.05630.0034-0.00610.1972-0.05990.166529.9056-6.7396-12.2525
221.40440.0768-0.05511.6916-0.30261.63090.0041-0.2830.0045-0.283-0.08220.00210.00450.00210.0780.04050.03880.0320.07910.02320.030815.8913-0.3393-22.1857
2311.94721.11395.47313.87518.848613.5631-0.7474-1.80890.7595-1.80890.43070.37930.75950.37930.31670.83690.00180.47660.5088-0.05490.411925.5115-4.2299-41.3574
247.43875.5274-2.1977.6926-1.43894.8119-0.0307-0.9790.0683-0.9790.0132-0.14770.0683-0.14770.01760.41870.03140.0340.2727-0.09870.134710.0124-13.8843-32.3611
250.47150.7018-0.46955.34434.75788.5979-0.12780.54850.73370.5485-0.15480.12640.73370.12640.28260.3110.0430.08380.16360.01760.282-26.0426-67.525-47.128
261.3682-0.9688-0.44622.55050.12021.13190.0996-0.0951-0.0194-0.0951-0.1562-0.0005-0.0194-0.00050.05660.0943-0.00230.01780.093-0.00910.1127-27.2046-44.1032-51.9021
273.3972-3.2218-1.665917.58814.22424.10140.1993-0.7416-0.1914-0.7416-0.2492-0.1147-0.1914-0.11470.04990.21120.04720.0020.2372-0.00640.1645-32.6907-42.9506-60.3495
281.0324-0.7387-0.88771.82641.28991.7347-0.05540.27490.20650.2749-0.02310.02620.20650.02620.07850.1324-0.04140.02190.1026-0.01390.1164-31.7678-48.384-38.5416
293.3156-0.089-1.20721.83990.37613.7615-0.15350.23770.34130.2377-0.1079-0.25730.3413-0.25730.26140.1445-0.03870.05190.0764-0.03840.1257-34.5335-52.9863-40.5397
3014.55766.535711.248413.87420.845669.010.12660.62612.58340.62610.89880.10182.58340.1018-1.02540.0584-0.0648-0.07010.3423-0.12110.1262-50.1591-51.1552-49.1579
3121.5081-4.17315.510413.3848-10.930413.58920.75750.78522.34020.7852-0.6644-0.20422.3402-0.2042-0.09310.6644-0.04610.10921.03750.28830.0466-56.4258-55.5265-27.1099
3214.0346.0983-5.8948.6784-3.385617.76030.48140.5067-0.15640.5067-0.50220.4809-0.15640.48090.02080.0015-0.06780.05190.2692-0.03760.4004-57.8141-46.4471-42.6522
3314.17566.4709-3.15629.3555-14.872182.105-0.052-0.26250.3094-0.2625-0.22871.610.30941.610.2807-0.2647-0.0289-0.03540.0367-0.0405-0.04-53.8499-50.5618-45.8062
341.03270.83231.01593.6732.37813.3903-0.0695-0.3149-0.3278-0.3149-0.074-0.1698-0.3278-0.16980.14350.149-0.03370.02270.1623-0.0660.1688-45.1333-37.0564-42.1682
351.6968-0.7625-2.03591.70771.00042.5094-0.00170.16830.1610.1683-0.1378-0.15340.161-0.15340.13950.0948-0.03940.03320.0528-0.02690.0793-35.552-45.4228-38.3397
365.7087-3.7393-3.02225.72982.44713.848-0.18450.80620.65230.8062-0.0746-0.05620.6523-0.05620.25910.436-0.0820.10570.20880.00710.195-39.6042-49.1026-23.4659
375.3132.11820.45022.38670.53692.0844-0.1826-0.3434-0.3908-0.34340.12740.2297-0.39080.22970.05520.1981-0.0556-0.02440.23660.0510.0967-1.6549-47.5342-61.2197
387.49741.13635.69641.10120.58179.8670.51360.19610.92430.1961-0.0078-00.9243-0-0.50590.2884-0.0272-0.06510.18630.01720.3493-0.0143-70.7092-48.1851
392.76656.0016.24751.46920.6234.53330.2954-0.48340.7117-0.48340.35850.650.71170.65-0.65380.29260.07110.01840.3087-0.09030.3327.6639-68.4939-55.3282
402.7477-0.81442.52841.1269-1.40955.45840.0072-0.0474-0.0358-0.0474-0.00370.2068-0.03580.2068-0.00340.1147-0.04950.00170.1872-0.01190.09383.6652-58.5856-51.48
41-0.9135.1064-3.01787.11219.650220.9889-0.5137-0.121-0.2651-0.121-0.1316-0.7203-0.2651-0.72030.64530.96970.3148-0.40070.4171-0.06490.3857-9.0309-42.8606-66.1324
421.9470.3440.86791.5125-0.27891.7781-0.06430.2936-0.32270.2936-0.0961-0.0477-0.3227-0.04770.16030.2333-0.05020.01450.2253-0.05080.14213.0078-44.5327-37.9658
4311.0047-2.8215-2.47566.5536.956713.699-0.1847-0.5894-0.51-0.58940.6373-0.1195-0.51-0.1195-0.45250.1047-0.06360.05560.3637-0.07240.258620.3762-53.2931-50.9582
4429.53298.9579-0.748844.436313.293728.1784-0.4334-0.40890.4921-0.4089-1.172-1.20950.4921-1.20951.60550.5918-0.30810.26140.3548-0.40930.735524.7928-32.9418-39.8784
458.41873.4645-0.306635.803212.137411.76150.43370.4682-0.62940.46820.01270.3669-0.62940.3669-0.44640.1943-0.07510.07920.2999-0.02840.343827.6038-49.6323-38.0281
467.70987.14391.370810.92082.67784.3764-0.0397-0.2889-0.0623-0.2889-0.0988-0.0233-0.0623-0.02330.13850.1344-0.00450.03990.2991-0.06470.316825.6201-53.0536-48.9808
472.02250.13020.5151.4826-0.03392.0355-0.02770.2785-0.09650.2785-0.10860.1274-0.09650.12740.13630.2041-0.0799-0.00770.2673-0.0110.13049.4671-50.5025-36.9619
4822.33132.56389.77719.305-0.24567.71620.0331-0.1728-0.1813-0.17280.0274-0.2608-0.1813-0.2608-0.06050.24350.0144-0.00430.1954-0.09510.2419-6.2132-38.6474-43.6938
497.261114.5767-13.38289.3791-2.451743.69990.14590.3329-0.570.3329-0.0047-1.6545-0.57-1.6545-0.1412-0.15520.0514-0.0098-0.09520.0132-0.0609-36.9868-4.3067-22.8803
507.02211.874213.87110-5.815125.2596-0.1892-0.03450.4869-0.03450.20470.88210.48690.8821-0.01550.050.09710.102-0.01880.0021-0.0520.7773-8.0716-27.3647
514.466516.26488.81125.457217.216919.9227-0.1769-0.28920.6906-0.2892-0.3561-2.83960.6906-2.83960.5330.1585-0.11460.05070.2118-0.03680.1663-44.3435-47.9658-31.8852
5210.2897-13.68823.37344.889713.946316.2017-0.2462-0.4414-0.7742-0.44140.62972.0353-0.77422.0353-0.38350.0956-0.1318-0.01870.2174-0.03860.075512.6664-43.9029-38.1024
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1{ A|16 - A|56 }A16 - 56
2X-RAY DIFFRACTION2{ A|57 - A|80 }A57 - 80
3X-RAY DIFFRACTION3{ A|81 - A|101 }A81 - 101
4X-RAY DIFFRACTION4{ A|102 - A|121 }A102 - 121
5X-RAY DIFFRACTION5{ A|122 - A|153 }A122 - 153
6X-RAY DIFFRACTION6{ A|154 - A|174 }A154 - 174
7X-RAY DIFFRACTION7{ A|175 - A|262 }A175 - 262
8X-RAY DIFFRACTION8{ A|263 - A|272 }A263 - 272
9X-RAY DIFFRACTION9{ A|273 - A|309 }A273 - 309
10X-RAY DIFFRACTION10{ A|310 - A|350 }A310 - 350
11X-RAY DIFFRACTION11{ A|351 - A|426 }A351 - 426
12X-RAY DIFFRACTION12{ A|427 - A|450 }A427 - 450
13X-RAY DIFFRACTION13{ B|15 - B|39 }B15 - 39
14X-RAY DIFFRACTION14{ B|40 - B|89 }B40 - 89
15X-RAY DIFFRACTION15{ B|90 - B|103 }B90 - 103
16X-RAY DIFFRACTION16{ B|104 - B|164 }B104 - 164
17X-RAY DIFFRACTION17{ B|165 - B|182 }B165 - 182
18X-RAY DIFFRACTION18{ B|183 - B|189 }B183 - 189
19X-RAY DIFFRACTION19{ B|190 - B|265 }B190 - 265
20X-RAY DIFFRACTION20{ B|266 - B|308 }B266 - 308
21X-RAY DIFFRACTION21{ B|309 - B|349 }B309 - 349
22X-RAY DIFFRACTION22{ B|350 - B|423 }B350 - 423
23X-RAY DIFFRACTION23{ B|424 - B|431 }B424 - 431
24X-RAY DIFFRACTION24{ B|432 - B|450 }B432 - 450
25X-RAY DIFFRACTION25{ C|14 - C|37 }C14 - 37
26X-RAY DIFFRACTION26{ C|38 - C|89 }C38 - 89
27X-RAY DIFFRACTION27{ C|90 - C|104 }C90 - 104
28X-RAY DIFFRACTION28{ C|105 - C|228 }C105 - 228
29X-RAY DIFFRACTION29{ C|229 - C|257 }C229 - 257
30X-RAY DIFFRACTION30{ C|258 - C|270 }C258 - 270
31X-RAY DIFFRACTION31{ C|271 - C|289 }C271 - 289
32X-RAY DIFFRACTION32{ C|290 - C|332 }C290 - 332
33X-RAY DIFFRACTION33{ C|333 - C|344 }C333 - 344
34X-RAY DIFFRACTION34{ C|345 - C|379 }C345 - 379
35X-RAY DIFFRACTION35{ C|380 - C|423 }C380 - 423
36X-RAY DIFFRACTION36{ C|424 - C|449 }C424 - 449
37X-RAY DIFFRACTION37{ D|14 - D|59 }D14 - 59
38X-RAY DIFFRACTION38{ D|60 - D|88 }D60 - 88
39X-RAY DIFFRACTION39{ D|89 - D|103 }D89 - 103
40X-RAY DIFFRACTION40{ D|104 - D|157 }D104 - 157
41X-RAY DIFFRACTION41{ D|158 - D|171 }D158 - 171
42X-RAY DIFFRACTION42{ D|172 - D|252 }D172 - 252
43X-RAY DIFFRACTION43{ D|253 - D|269 }D253 - 269
44X-RAY DIFFRACTION44{ D|270 - D|290 }D270 - 290
45X-RAY DIFFRACTION45{ D|291 - D|310 }D291 - 310
46X-RAY DIFFRACTION46{ D|311 - D|350 }D311 - 350
47X-RAY DIFFRACTION47{ D|351 - D|441 }D351 - 441
48X-RAY DIFFRACTION48{ D|442 - D|450 }D442 - 450
49X-RAY DIFFRACTION49{ A|801 }A801
50X-RAY DIFFRACTION50{ B|801 }B801
51X-RAY DIFFRACTION51{ C|801 }C801
52X-RAY DIFFRACTION52{ D|801 }D801

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