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- PDB-4yfx: Escherichia coli RNA polymerase in complex with Myxopyronin B -

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Basic information

Entry
Database: PDB / ID: 4yfx
TitleEscherichia coli RNA polymerase in complex with Myxopyronin B
Components
  • (DNA-directed RNA polymerase subunit ...) x 4
  • RNA polymerase sigma factor RpoD
Keywordstranscription/transcription inhibitor / switch region / squaramide / transcription-transcription inhibitor complex
Function / homology
Function and homology information


sigma factor antagonist complex / cytosolic DNA-directed RNA polymerase complex / regulation of DNA-templated transcription initiation / sigma factor activity / DNA-directed RNA polymerase complex / DNA-templated transcription initiation / ribonucleoside binding / DNA-directed 5'-3' RNA polymerase activity / DNA-directed RNA polymerase / response to heat ...sigma factor antagonist complex / cytosolic DNA-directed RNA polymerase complex / regulation of DNA-templated transcription initiation / sigma factor activity / DNA-directed RNA polymerase complex / DNA-templated transcription initiation / ribonucleoside binding / DNA-directed 5'-3' RNA polymerase activity / DNA-directed RNA polymerase / response to heat / protein dimerization activity / negative regulation of DNA-templated transcription / DNA-templated transcription / magnesium ion binding / DNA binding / zinc ion binding / cytoplasm / cytosol
Similarity search - Function
Helix Hairpins - #1670 / RNA Polymerase Primary Sigma Factor / RNA Polymerase Primary Sigma Factor / Rna Polymerase Beta Subunit; Chain: C, domain 4 / DNA-directed RNA polymerase, beta subunit, external 1 domain / Dna-directed Rna Polymerase Ii 140kd Polypeptide; Chain: B; Domain 6 / DNA-directed RNA polymerase, subunit 2, domain 6 / RNA polymerase II, Rpb2 subunit, wall domain / RNA polymerase sigma factor 70, non-essential domain / Sigma-70, non-essential region ...Helix Hairpins - #1670 / RNA Polymerase Primary Sigma Factor / RNA Polymerase Primary Sigma Factor / Rna Polymerase Beta Subunit; Chain: C, domain 4 / DNA-directed RNA polymerase, beta subunit, external 1 domain / Dna-directed Rna Polymerase Ii 140kd Polypeptide; Chain: B; Domain 6 / DNA-directed RNA polymerase, subunit 2, domain 6 / RNA polymerase II, Rpb2 subunit, wall domain / RNA polymerase sigma factor 70, non-essential domain / Sigma-70, non-essential region / RNA polymerase sigma factor 70, region 1.1 / Sigma-70 factor, region 1.1 superfamily / Sigma-70 factor, region 1.1 / RNA polymerase subunit, RPB6/omega / Eukaryotic RPB6 RNA polymerase subunit / RNA polymerase II/Efflux pump adaptor protein, barrel-sandwich hybrid domain / DNA-directed RNA polymerase, insert domain / RNA polymerase, RBP11-like subunit / Sigma-70 factors family signature 1. / RNA Polymerase Alpha Subunit; Chain A, domain 2 / RNA polymerase sigma factor RpoD, C-terminal / RNA polymerase sigma factor RpoD / RNA polymerase sigma-70 region 1.2 / Sigma-70 factor, region 1.2 / RNA polymerase sigma-70 region 3 / Sigma-70 region 3 / Sigma-70 factors family signature 2. / RNA polymerase sigma-70 / RNA polymerase sigma-70 region 4 / Sigma-70, region 4 / RNA polymerase sigma-70 region 2 / RNA polymerase sigma-70 like domain / Sigma-70 region 2 / RNA polymerase sigma factor, region 2 / Helix Hairpins / RNA polymerase sigma factor, region 3/4-like / Gyrase A; domain 2 / DNA-directed RNA polymerase, omega subunit / DNA-directed RNA polymerase, subunit beta-prime, bacterial type / DNA-directed RNA polymerase, beta subunit, external 1 domain superfamily / DNA-directed RNA polymerase, beta subunit, external 1 domain / RNA polymerase beta subunit external 1 domain / RNA polymerase, alpha subunit, C-terminal / Bacterial RNA polymerase, alpha chain C terminal domain / DNA-directed RNA polymerase, alpha subunit / DNA-directed RNA polymerase beta subunit, bacterial-type / 5' to 3' exonuclease, C-terminal subdomain / Beta Complex / Helix non-globular / RNA polymerase Rpb6 / Winged helix-like DNA-binding domain superfamily/Winged helix DNA-binding domain / RNA polymerase, subunit omega/Rpo6/RPB6 / RNA polymerase Rpb6 / RNA polymerase Rpb1, domain 3 superfamily / RNA polymerase Rpb1, clamp domain superfamily / RPB6/omega subunit-like superfamily / DNA-directed RNA polymerase, subunit beta-prime / RNA polymerase Rpb2, domain 2 superfamily / RNA polymerase Rpb1, domain 3 / RNA polymerase Rpb1, domain 3 / RNA polymerase Rpb1, domain 1 / RNA polymerase Rpb1, domain 1 / RNA polymerase, alpha subunit / RNA polymerase Rpb1, domain 5 / RNA polymerase Rpb1, domain 4 / RNA polymerase Rpb1, domain 2 / RNA polymerase Rpb1, domain 5 / RNA polymerase Rpb1, domain 4 / RNA polymerase, beta subunit, protrusion / RNA polymerase beta subunit / RNA polymerase, N-terminal / RNA polymerase Rpb1, funnel domain superfamily / RNA polymerase I subunit A N-terminus / DNA-directed RNA polymerase, insert domain / DNA-directed RNA polymerase, RpoA/D/Rpb3-type / RNA polymerase Rpb3/RpoA insert domain / RNA polymerase Rpb3/Rpb11 dimerisation domain / RNA polymerases D / DNA-directed RNA polymerase, insert domain superfamily / RNA polymerase, RBP11-like subunit / RNA polymerase Rpb2, domain 2 / RNA polymerase Rpb2, domain 2 / RNA polymerase, beta subunit, conserved site / RNA polymerase Rpb2, domain 7 / RNA polymerase Rpb2, domain 3 / RNA polymerase Rpb2, OB-fold / RNA polymerase Rpb2, domain 7 / RNA polymerase Rpb2, domain 3 / RNA polymerases beta chain signature. / DNA-directed RNA polymerase, subunit 2, hybrid-binding domain / DNA-directed RNA polymerase, subunit 2 / DNA-directed RNA polymerase, subunit 2, hybrid-binding domain superfamily / RNA polymerase Rpb2, domain 6 / Special / DNA polymerase; domain 1 / OB fold (Dihydrolipoamide Acetyltransferase, E2P) / Arc Repressor Mutant, subunit A / Roll / Winged helix-like DNA-binding domain superfamily / Alpha-Beta Complex
Similarity search - Domain/homology
Myxopyronin B / DNA-directed RNA polymerase subunit alpha / DNA-directed RNA polymerase subunit omega / DNA-directed RNA polymerase subunit beta / DNA-directed RNA polymerase subunit beta' / RNA polymerase sigma factor RpoD
Similarity search - Component
Biological speciesEscherichia coli O139:H28 (bacteria)
Escherichia coli (E. coli)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.844 Å
AuthorsMolodtsov, V. / Fleming, P.R. / Eyermann, C.J. / Ferguson, A.D. / Foulk, M.A. / McKinney, D.C. / Masse, C.E. / Buurman, E.T. / Murakami, K.S.
CitationJournal: J.Med.Chem. / Year: 2015
Title: X-ray Crystal Structures of Escherichia coli RNA Polymerase with Switch Region Binding Inhibitors Enable Rational Design of Squaramides with an Improved Fraction Unbound to Human Plasma Protein.
Authors: Molodtsov, V. / Fleming, P.R. / Eyermann, C.J. / Ferguson, A.D. / Foulk, M.A. / McKinney, D.C. / Masse, C.E. / Buurman, E.T. / Murakami, K.S.
History
DepositionFeb 25, 2015Deposition site: RCSB / Processing site: RCSB
Revision 1.0Mar 11, 2015Provider: repository / Type: Initial release
Revision 1.1Apr 8, 2015Group: Database references / Non-polymer description
Revision 1.2Apr 22, 2015Group: Database references
Revision 1.3Sep 27, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description / Source and taxonomy
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / citation / database_2 / entity_src_gen / pdbx_initial_refinement_model / pdbx_struct_oper_list
Item: _citation.journal_id_CSD / _database_2.pdbx_DOI ..._citation.journal_id_CSD / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _entity_src_gen.pdbx_alt_source_flag / _pdbx_struct_oper_list.symmetry_operation

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: DNA-directed RNA polymerase subunit alpha
B: DNA-directed RNA polymerase subunit alpha
C: DNA-directed RNA polymerase subunit beta
D: DNA-directed RNA polymerase subunit beta'
E: DNA-directed RNA polymerase subunit omega
F: RNA polymerase sigma factor RpoD
G: DNA-directed RNA polymerase subunit alpha
H: DNA-directed RNA polymerase subunit alpha
I: DNA-directed RNA polymerase subunit beta
J: DNA-directed RNA polymerase subunit beta'
K: DNA-directed RNA polymerase subunit omega
L: RNA polymerase sigma factor RpoD
hetero molecules


Theoretical massNumber of molelcules
Total (without water)920,55519
Polymers919,81412
Non-polymers7427
Water00
1
A: DNA-directed RNA polymerase subunit alpha
B: DNA-directed RNA polymerase subunit alpha
C: DNA-directed RNA polymerase subunit beta
D: DNA-directed RNA polymerase subunit beta'
E: DNA-directed RNA polymerase subunit omega
F: RNA polymerase sigma factor RpoD
hetero molecules


Theoretical massNumber of molelcules
Total (without water)460,49310
Polymers459,9076
Non-polymers5874
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
G: DNA-directed RNA polymerase subunit alpha
H: DNA-directed RNA polymerase subunit alpha
I: DNA-directed RNA polymerase subunit beta
J: DNA-directed RNA polymerase subunit beta'
K: DNA-directed RNA polymerase subunit omega
L: RNA polymerase sigma factor RpoD
hetero molecules


Theoretical massNumber of molelcules
Total (without water)460,0629
Polymers459,9076
Non-polymers1553
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)188.520, 205.177, 310.140
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

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DNA-directed RNA polymerase subunit ... , 4 types, 10 molecules ABGHCIDJEK

#1: Protein
DNA-directed RNA polymerase subunit alpha / RNAP subunit alpha / RNA polymerase subunit alpha / Transcriptase subunit alpha


Mass: 36558.680 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli O139:H28 (strain E24377A / ETEC) (bacteria)
Strain: E24377A / ETEC / Gene: rpoA, EcE24377A_3778 / Plasmid: pGEMABC / Details (production host): addgene #45398 / Production host: Escherichia coli #1/H766 (bacteria) / References: UniProt: A7ZSI4, DNA-directed RNA polymerase
#2: Protein DNA-directed RNA polymerase subunit beta / RNAP subunit beta / RNA polymerase subunit beta / Transcriptase subunit beta


Mass: 150820.875 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli O139:H28 (strain E24377A / ETEC) (bacteria)
Strain: E24377A / ETEC / Gene: rpoB, EcE24377A_4528 / Plasmid: pGEMABC / Details (production host): addgene #45398 / Production host: Escherichia coli #1/H766 (bacteria) / References: UniProt: A7ZUK1, DNA-directed RNA polymerase
#3: Protein DNA-directed RNA polymerase subunit beta' / RNAP subunit beta' / RNA polymerase subunit beta' / Transcriptase subunit beta'


Mass: 155366.781 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli O139:H28 (strain E24377A / ETEC) (bacteria)
Strain: E24377A / ETEC / Gene: rpoC, EcE24377A_4529 / Plasmid: pGEMABC / Details (production host): addgene #45398 / Production host: Escherichia coli #1/H766 (bacteria) / References: UniProt: A7ZUK2, DNA-directed RNA polymerase
#4: Protein DNA-directed RNA polymerase subunit omega / RNAP omega subunit / RNA polymerase omega subunit / Transcriptase subunit omega


Mass: 10249.547 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli O139:H28 (strain E24377A / ETEC) (bacteria)
Strain: E24377A / ETEC / Gene: rpoZ, EcE24377A_4152 / Plasmid: pACYCDuet-1_Ec_rpoZ / Production host: Escherichia coli #1/H766 (bacteria) / References: UniProt: A7ZTK1, DNA-directed RNA polymerase

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Protein , 1 types, 2 molecules FL

#5: Protein RNA polymerase sigma factor RpoD / Sigma-70


Mass: 70352.242 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (strain K12) (bacteria)
Strain: K12 / Gene: rpoD, alt, b3067, JW3039 / Plasmid: pGEMD / Production host: Escherichia coli #1/H766 (bacteria) / References: UniProt: P00579

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Non-polymers , 3 types, 7 molecules

#6: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#7: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Zn
#8: Chemical ChemComp-4C4 / Myxopyronin B


Mass: 431.522 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C24H33NO6

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 3.26 Å3/Da / Density % sol: 62.28 %
Crystal growTemperature: 300 K / Method: vapor diffusion / pH: 7 / Details: 0.1M HEPES-HCL , 0.2M CaACETATE, 15% PEG400

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: CHESS / Beamline: F1 / Wavelength: 0.9179 Å
DetectorType: ADSC QUANTUM 270 / Detector: CCD / Date: Jun 5, 2013
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9179 Å / Relative weight: 1
ReflectionResolution: 3.8→30 Å / Num. obs: 106246 / % possible obs: 93.8 % / Redundancy: 4.3 % / Net I/σ(I): 9

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Processing

Software
NameVersionClassification
PHENIX(phenix.refine: 1.9_1692)refinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing
Cootmodel building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4IGC

4igc
PDB Unreleased entry


Resolution: 3.844→29.947 Å / SU ML: 0.72 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 37.04 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2999 1854 1.75 %
Rwork0.2356 --
obs0.2368 105840 92.38 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.844→29.947 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms55318 0 37 0 55355
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.01456160
X-RAY DIFFRACTIONf_angle_d2.14675803
X-RAY DIFFRACTIONf_dihedral_angle_d19.40121648
X-RAY DIFFRACTIONf_chiral_restr0.0848641
X-RAY DIFFRACTIONf_plane_restr0.019938
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.8436-3.94730.37241170.34616456X-RAY DIFFRACTION75
3.9473-4.06320.4331440.34817973X-RAY DIFFRACTION93
4.0632-4.1940.37991360.29488141X-RAY DIFFRACTION95
4.194-4.34340.42421480.29188122X-RAY DIFFRACTION95
4.3434-4.51680.28241370.27198133X-RAY DIFFRACTION95
4.5168-4.72160.3711560.25398123X-RAY DIFFRACTION94
4.7216-4.96950.34921340.24498117X-RAY DIFFRACTION94
4.9695-5.27930.35151410.25478117X-RAY DIFFRACTION94
5.2793-5.68430.34671470.25488127X-RAY DIFFRACTION94
5.6843-6.25160.39371520.26838099X-RAY DIFFRACTION94
6.2516-7.14550.3531390.25718166X-RAY DIFFRACTION93
7.1455-8.96240.25151460.21058156X-RAY DIFFRACTION93
8.9624-29.94760.21081570.1748256X-RAY DIFFRACTION92
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)
11.5698-1.4542-0.52371.5974-0.0571.37-0.2398-0.93321.12051.2411-0.16150.3293-1.5391-0.35350.00912.00560.0318-0.3631.6468-0.26031.3499-92.5871-9.675446.1817
22.96273.50622.71077.72440.62123.76670.3252-0.5758-0.59210.3068-0.0499-1.14880.6795-0.39380.00031.4248-0.0004-0.09981.47490.14981.3561-102.686-41.440934.7311
32.88351.1270.58861.8598-1.42482.90190.5745-2.55720.37811.8255-0.5266-0.4326-0.5004-0.7081-0.0191.82120.0193-0.20441.6289-0.04441.7489-91.0407-12.003645.0733
41.9473-0.5935-0.60871.09480.4921.7295-0.7914-0.5447-0.0564-1.48530.696-1.50650.40061.1445-0.00191.31620.00270.11361.7051-0.00981.6766-76.1172-11.759130.2649
51.6518-0.06231.67883.8587-1.33462.1545-0.0829-0.47780.07292.26470.08280.3872-2.17390.5620.0013.0647-0.2731-0.67181.9752-0.17312.3344-69.293221.879236.9554
61.6884-1.74010.01946.08270.22643.03990.11390.0463-0.9352-0.593-0.3854-2.0113-1.18030.41250.09691.5917-0.4142-0.42151.6632-0.03131.7581-75.8217-9.582832.8059
71.67330.47950.9535.18593.39793.58560.08260.1358-0.27570.3826-0.77731.1660.6922-0.6758-0.00631.0301-0.08710.19911.7206-0.05571.2568-132.6485-43.3391-8.7299
81.45021.2117-0.27263.176-1.07012.8329-0.13750.01571.336-1.4604-0.14320.989-0.4594-0.436-0.00012.6098-0.1121-0.63181.9932-0.03842.2512-143.4368-10.2047-49.4436
90.06160.48652.47163.1593-0.62363.2740.10080.36690.006-1.2068-0.01910.1028-0.15420.118101.39-0.05790.09451.8099-0.00541.4705-135.775-31.0241-29.4977
101.49361.83531.08324.46222.38823.31760.22540.45410.2123-0.3148-0.40690.2704-0.5843-0.4053-0.00630.78680.050.04461.60730.03051.1184-128.9301-20.7727-3.1005
111.2311-0.389-0.0174.01231.43571.96460.1682-0.368-0.51360.2271-0.041-0.06820.2405-0.12301.1338-0.08260.04491.44530.1730.8862-112.3389-39.170415.6048
123.54570.6675-0.02092.6349-0.52070.06280.2395-0.4281-0.83710.4406-0.25150.30340.1789-0.1057-01.4457-0.3054-0.08891.9567-0.03851.4275-117.6014-60.123514.0624
132.1731-0.3382-0.81242.4750.49171.46660.0229-0.72640.14450.7470.03680.44990.0725-0.01810.00020.9871-0.0143-0.01861.44970.00371.0994-112.0425-18.274421.2816
142.34761.89693.31454.22942.25063.90350.65010.0755-0.81230.1139-0.3585-0.58990.6971-0.030.00040.79450.06270.07811.26440.17811.1586-79.1397-30.2822-17.8432
153.73130.90281.39273.5218-0.22015.2909-0.18580.61210.2504-0.36160.05270.0131-0.3363-0.1014-0.00021.11490.07740.07981.50090.0291.2195-90.457-39.3633-45.212
162.0976-0.3981-0.47691.7080.46991.39160.23370.66120.7875-0.3628-0.2158-0.183-0.6387-0.05880.01571.17420.0039-0.01521.31440.24131.4463-91.0624-0.126-10.8013
170.79051.1852-0.32761.5475-0.20660.0076-0.1907-0.34420.74910.5130.455-0.6772-0.45830.32050.00031.10430.0229-0.04191.83650.2332.1065-61.4065-13.9531-2.5998
180.2726-0.23220.02340.1287-0.26940.14821.4833-0.05490.0984-0.8733-0.4911-0.71510.3967-1.11280.00242.31190.0494-0.29091.84580.3682.0217-42.6841-24.6654-16.8072
190.70940.6388-2.98973.19552.17612.2638-0.93890.7543-0.99140.6607-0.6644-0.14172.0058-0.6073-0.00053.42850.31450.07243.0217-0.30462.4931-97.8476-75.6521-68.5761
20-0.2228-0.0509-0.05690.74390.74420.07630.69241.2953-0.1968-0.3625-1.2034-0.9676-0.02560.7931-0.01313.8028-0.11410.64734.0813-0.35913.6135-75.4458-60.2917-81.2763
211.99940.5251.30862.0616-1.53093.3312-0.12160.33530.1354-0.58010.04280.62810.847-0.2668-0.00551.59460.0124-0.03151.68780.07961.8132-107.3179-60.0012-38.3258
223.54161.1884-0.75561.9195-0.72610.6402-0.6758-0.0203-0.67730.75790.0225-0.58550.80570.52-0.00071.68620.0935-0.05321.60440.26671.8919-58.801-60.4769-3.9142
230.9978-0.022-0.44880.99060.88790.5631-0.74310.41080.5864-1.4566-0.4792-0.8198-0.3626-1.7222-0.04652.68150.3187-0.77782.28090.1483.104116.667818.7127-21.7436
240.7150.920.34983.29580.39492.02710.0844-0.5621-0.04470.7782-0.0137-0.47940.15910.092402.4295-0.0077-1.01412.0342-0.53273.399711.615151.3116-34.7254
251.1119-0.37020.47750.3273-0.55270.4277-0.61580.5278-0.26890.8625-0.187-1.791-0.1967-1.0132-0.02193.37360.3216-0.90981.9346-0.21063.004715.156221.1162-20.6982
260.61880.0089-0.85480.1291-0.11360.6171-0.0689-0.41680.32240.88190.41164.17540.74421.27910.013.550.4726-0.46121.8544-0.06172.9275-4.299321.3378-12.9526
271.7462-0.0829-0.61610.2085-0.51390.29571.35350.4468-0.4157-0.5196-0.94-0.20331.08380.73130.07934.22430.4211-0.86672.43230.63362.8343-3.1676-12.6674-5.5994
283.22710.623-0.64162.8023-0.9741.9191.0126-2.3127-0.77321.26751.79362.0318-0.3953-0.07553.32184.13010.4451-1.91062.03160.98212.2196-2.595619.1403-11.9105
294.2827-0.78252.2220.85270.19424.5488-0.02730.49780.977-0.6721-0.3608-0.9815-0.82880.4779-0.00052.1702-0.04020.13991.50070.17332.0755-13.985455.6891-81.0459
303.99580.64872.8454.42330.98364.0547-0.12370.2548-0.56440.2470.16520.36540.4781-0.3083-0.00021.7999-0.08590.23421.81380.31561.4392-49.712123.9581-106.265
314.06813.30323.18382.57851.54313.2257-0.43850.21760.3303-0.34530.28610.1631-0.53040.184301.8396-0.12180.0871.66570.10111.4333-32.918744.5621-92.4017
321.9027-0.96121.49396.4121-1.0123.2805-0.07710.2044-0.1634-0.33-0.06730.01850.19010.31010.00361.7075-0.0598-0.12121.40880.11741.7269-12.585633.0136-75.1142
331.2194-1.4867-0.24613.1931-0.36974.47050.23420.0360.47390.55840.0593-0.9132-0.70281.085901.7597-0.0815-0.33631.7029-0.09152.2135-1.716550.1153-51.661
343.40930.54880.87054.2367-1.10510.24090.32481.7674-0.2352-0.7147-0.0818-1.280.09140.3643-0.00142.50610.0801-0.0772.6473-0.42022.55870.301771.5052-56.5546
351.56750.4472-0.46662.10940.60413.0845-0.3154-0.2816-0.10980.33880.3826-1.40510.60131.0630.00022.06940.1476-0.55811.65760.00532.11212.069628.7681-49.4712
361.2556-2.73692.64274.1092-1.4682.4658-0.1981-0.21970.31480.95830.0767-0.5981-0.0332-0.9584-0.00082.2567-0.4694-0.10241.43090.13771.5546-46.823343.5035-35.8559
376.0951-0.13892.65463.4822-0.17315.88470.10480.3323-0.11770.3847-0.42180.13080.4563-0.6942-0.00031.5728-0.06080.11781.65410.14161.4199-65.941854.1289-58.5203
381.7912-0.7133-0.23961.3560.24341.3471-0.16530.0075-0.62290.43780.11030.10080.8966-0.4489-0.00042.8275-0.3185-0.12651.45610.25911.6476-36.999312.9447-44.0513
390.26910.26-0.360.0534-0.26860.13480.4684-1.8594-1.92361.06221.47140.01981.5678-2.92870.00533.9218-0.5117-0.49113.12391.18943.3369-40.908626.7705-13.7451
400.0324-0.1278-0.09460.47820.04810.14561.12641.4056-0.7494-0.36792.8022-0.0416-0.028-0.09410.01015.71430.09680.88023.5051-0.73063.2285-56.612133.5082-3.5779
412.0899-0.1003-0.63673.4448-1.77620.60690.6028-0.44451.91-0.5264-0.60220.1755-1.2159-0.08580.00023.2199-0.0112-0.72422.5759-0.19173.6937-82.188191.1495-75.7644
42-0.11310.30070.02430.0109-0.1820.24050.67080.6587-1.61940.50160.16382.46840.10790.38540.00144.1467-0.27970.373.36140.24474.7866-103.500275.9543-61.819
433.70020.71261.32931.27161.0012.4023-0.4838-0.33220.8459-0.5392-0.0449-0.262-0.5861-0.2611-0.00022.2152-0.1739-0.04581.80460.36592.1267-51.595973.659-70.2855
440.91740.70750.43781.1277-0.08251.1317-0.018-0.83910.0974-0.26240.81530.08210.0003-0.76390.00132.4779-0.2748-0.18421.91880.13722.2762-42.370372.251-11.0559
451.6571-0.8439-1.64220.41790.5431.28350.0588-0.76130.0683-0.26980.1476-0.7363-0.82441.1969-03.2946-0.9-0.66392.81690.01042.6869-54.35075.710759.8467
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 7 through 49 )
2X-RAY DIFFRACTION2chain 'A' and (resid 50 through 179 )
3X-RAY DIFFRACTION3chain A and (resid 180 through 233 )
4X-RAY DIFFRACTION4chain 'B' and (resid 6 through 49 )
5X-RAY DIFFRACTION5chain 'B' and (resid 50 through 179 )
6X-RAY DIFFRACTION6chain 'B' and (resid 180 through 233 )
7X-RAY DIFFRACTION7chain C and (resid 3 through 158 )
8X-RAY DIFFRACTION8chain C and (resid 159 through 370 )
9X-RAY DIFFRACTION9chain C and (resid 371 through 481 )
10X-RAY DIFFRACTION10chain C and (resid 482 through 703 )
11X-RAY DIFFRACTION11chain C and (resid 704 through 883 )
12X-RAY DIFFRACTION12chain C and (resid 884 through 1037 )
13X-RAY DIFFRACTION13chain C and (resid 1038 through 1252 )
14X-RAY DIFFRACTION14chain C and (resid 1253 through 1342 )
15X-RAY DIFFRACTION15chain 'D' and (resid 8 through 332 )
16X-RAY DIFFRACTION16chain 'D' and (resid 333 through 1376 )
17X-RAY DIFFRACTION17chain 'E' and (resid 2 through 60 )
18X-RAY DIFFRACTION18chain 'E' and (resid 61 through 90 )
19X-RAY DIFFRACTION19chain F and (resid 95 through 262 )
20X-RAY DIFFRACTION20chain F and (resid 263 through 354 )
21X-RAY DIFFRACTION21chain F and (resid 355 through 530 )
22X-RAY DIFFRACTION22chain F and (resid 531 through 609 )
23X-RAY DIFFRACTION23chain 'G' and (resid 7 through 49 )
24X-RAY DIFFRACTION24chain 'G' and (resid 50 through 179 )
25X-RAY DIFFRACTION25chain 'G' and (resid 180 through 233 )
26X-RAY DIFFRACTION26chain 'H' and (resid 6 through 49 )
27X-RAY DIFFRACTION27chain 'H' and (resid 50 through 179 )
28X-RAY DIFFRACTION28chain 'H' and (resid 180 through 233 )
29X-RAY DIFFRACTION29chain 'I' and (resid 3 through 158 )
30X-RAY DIFFRACTION30chain 'I' and (resid 159 through 370 )
31X-RAY DIFFRACTION31chain 'I' and (resid 371 through 481 )
32X-RAY DIFFRACTION32chain 'I' and (resid 482 through 703 )
33X-RAY DIFFRACTION33chain 'I' and (resid 704 through 883 )
34X-RAY DIFFRACTION34chain 'I' and (resid 884 through 1037 )
35X-RAY DIFFRACTION35chain 'I' and (resid 1038 through 1252 )
36X-RAY DIFFRACTION36chain 'I' and (resid 1253 through 1342 )
37X-RAY DIFFRACTION37chain 'J' and (resid 16 through 332 )
38X-RAY DIFFRACTION38chain 'J' and (resid 333 through 1375 )
39X-RAY DIFFRACTION39chain 'K' and (resid 2 through 60 )
40X-RAY DIFFRACTION40chain 'K' and (resid 61 through 80 )
41X-RAY DIFFRACTION41chain 'L' and (resid 95 through 262 )
42X-RAY DIFFRACTION42chain 'L' and (resid 263 through 354 )
43X-RAY DIFFRACTION43chain 'L' and (resid 355 through 530 )
44X-RAY DIFFRACTION44chain 'L' and (resid 531 through 609 )
45X-RAY DIFFRACTION45chain 'B' and (resid 246 through 317 )

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