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- PDB-4yfk: Escherichia coli RNA polymerase in complex with squaramide compound 8. -

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Basic information

Entry
Database: PDB / ID: 4yfk
TitleEscherichia coli RNA polymerase in complex with squaramide compound 8.
Components
  • (DNA-directed RNA polymerase subunit ...) x 4
  • RNA polymerase sigma factor RpoD
Keywordstranscription/transcription inhibitor / switch region / squaramide / transcription-inhibitor complex / 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
Chem-4C6 / 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: 3.571 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.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)GM087350 United States
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
Revision 1.2Apr 22, 2015Group: Database references
Revision 1.3Sep 20, 2017Group: Author supporting evidence / Database references ...Author supporting evidence / Database references / Derived calculations / Refinement description / Source and taxonomy
Category: citation / entity_src_gen ...citation / entity_src_gen / pdbx_audit_support / pdbx_struct_assembly / pdbx_struct_assembly_gen / pdbx_struct_assembly_prop / pdbx_struct_oper_list / software
Item: _citation.journal_id_CSD / _entity_src_gen.pdbx_alt_source_flag ..._citation.journal_id_CSD / _entity_src_gen.pdbx_alt_source_flag / _pdbx_audit_support.funding_organization / _pdbx_struct_assembly.oligomeric_details / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_assembly_prop.type / _pdbx_struct_assembly_prop.value / _pdbx_struct_oper_list.symmetry_operation
Revision 1.4Dec 25, 2019Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.5Sep 27, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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_conn.ptnr2_label_seq_id

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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)921,05922
Polymers919,81412
Non-polymers1,24610
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)460,53011
Polymers459,9076
Non-polymers6235
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area38900 Å2
ΔGint-198 kcal/mol
Surface area157920 Å2
MethodPISA
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)460,53011
Polymers459,9076
Non-polymers6235
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area37320 Å2
ΔGint-183 kcal/mol
Surface area151440 Å2
MethodPISA
Unit cell
Length a, b, c (Å)186.105, 206.438, 307.993
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) / Strain (production host): BL21(DE3) / 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) / Strain (production host): BL21(DE3) / 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) / Strain (production host): BL21(DE3) / 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) / Strain (production host): BL21(DE3) / 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) / Strain (production host): BL21(DE3) / References: UniProt: P00579

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Non-polymers , 3 types, 10 molecules

#6: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 4 / 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-4C6 / 3,5-dimethyl-N-{2-[4-(4-methylbenzyl)piperidin-1-yl]-3,4-dioxocyclobut-1-en-1-yl}-1,2-oxazole-4-sulfonamide


Mass: 443.516 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C22H25N3O5S

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 3.22 Å3/Da / Density % sol: 61.75 %
Crystal growTemperature: 300 K / Method: vapor diffusion, hanging drop / Details: 0.1M HEPES-HCL, 0.2M CaACETATE, 15% PEG400 / PH range: 7

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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 11, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9179 Å / Relative weight: 1
ReflectionResolution: 3.5→30 Å / Num. obs: 133199 / % possible obs: 96.8 % / Redundancy: 5.1 % / Net I/σ(I): 12.8

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Processing

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

4igc
PDB Unreleased entry


Resolution: 3.571→29.965 Å / SU ML: 0.56 / Cross valid method: FREE R-VALUE / σ(F): 1.38 / Phase error: 28.37 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2521 1999 1.5 %
Rwork0.2168 --
obs0.2173 131137 94.64 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.571→29.965 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms55712 0 70 0 55782
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.01856595
X-RAY DIFFRACTIONf_angle_d1.8176393
X-RAY DIFFRACTIONf_dihedral_angle_d18.1621870
X-RAY DIFFRACTIONf_chiral_restr0.0838696
X-RAY DIFFRACTIONf_plane_restr0.00810010
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.5711-3.66030.3897950.37876240X-RAY DIFFRACTION64
3.6603-3.7590.3551350.36798905X-RAY DIFFRACTION91
3.759-3.86940.35971380.33979014X-RAY DIFFRACTION92
3.8694-3.9940.34541380.33179010X-RAY DIFFRACTION92
3.994-4.13650.28941420.28199374X-RAY DIFFRACTION95
4.1365-4.30160.2811460.25439536X-RAY DIFFRACTION98
4.3016-4.49680.24431480.22989700X-RAY DIFFRACTION98
4.4968-4.7330.25221480.21759725X-RAY DIFFRACTION99
4.733-5.02820.28231500.21249784X-RAY DIFFRACTION99
5.0282-5.41440.26361480.21529789X-RAY DIFFRACTION99
5.4144-5.95540.27511510.21699853X-RAY DIFFRACTION99
5.9554-6.80830.25531500.21619903X-RAY DIFFRACTION99
6.8083-8.54460.22431530.181710001X-RAY DIFFRACTION100
8.5446-29.96550.18281570.145210224X-RAY DIFFRACTION99
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)
10.12590.24440.18930.14890.23680.23060.16840.7934-0.058-0.3914-0.1330.09810.8613-0.1553-01.8490.03020.08111.6363-0.08771.2648-91.161310.5626-46.134
20.6443-0.1597-0.32131.95320.42431.1797-0.19160.15630.447-0.01310.0788-0.3461-0.38480.213201.6499-0.10580.04331.5490.0881.3624-101.406541.9936-34.0716
30.3073-0.04930.05650.424-0.31560.56690.27660.40450.0263-0.9497-0.3266-0.21580.2451-0.25801.9287-0.12920.08571.71330.0061.3887-89.852312.7166-44.9733
40.09990.3552-0.3407-0.12820.43130.0849-0.10370.57-0.22670.10320.0651.0412-0.13990.0376-02.0434-0.0909-0.09312.19120.04341.8616-66.297156.9791-23.3124
50.3193-0.0452-0.16210.1143-0.05780.2413-0.15430.831-0.0230.7143-0.3156-0.1727-0.14280.6279-01.44780.0143-0.06841.5694-0.01561.5163-74.687512.2278-30.3186
60.3542-0.1826-0.26950.2729-0.48520.08820.1499-0.0734-0.0356-0.66080.0550.04230.61750.4366-02.47960.43260.33362.1502-0.27222.0719-68.2365-21.4344-37.724
70.71190.5211-0.25860.2102-0.02530.5484-0.2650.09020.5182-0.5255-0.1084-1.49940.22120.1558-01.76540.12940.49341.6901-0.16291.6653-74.608510.0008-32.9274
81.7938-0.3082-0.6531.21370.56330.71960.0882-0.2720.3201-0.0822-0.14550.2047-0.6741-0.6177-01.44050.1491-0.0911.5482-0.08041.337-131.868143.04589.1992
90.3368-0.05670.28261.0585-0.88940.2370.2873-0.3415-0.51150.945-0.21290.78690.3009-0.0337-02.4762-0.02680.31642.2104-0.06821.9128-141.65519.468849.3507
100.6543-0.47260.40180.74-0.85040.1983-0.3405-0.68710.02860.87810.31350.0949-0.1293-0.382601.34930.07810.00671.9415-0.12961.4052-134.289230.453629.8532
111.1273-1.0481-0.74132.32410.36962.3276-0.0545-0.3316-0.01060.21730.04510.1910.3276-0.356601.0062-0.0715-0.10371.3421-0.05231.2361-127.507420.80843.3071
121.4824-0.0150.03841.45030.17091.08310.02630.23120.4294-0.2504-0.01210.0148-0.3028-0.1109-01.06460.0157-0.00061.35930.02731.1534-110.9739.3296-15.1972
130.6718-0.2584-0.35670.7194-0.33790.27290.0641-0.10770.5884-0.22840.04770.2468-0.0792-0.188701.53910.09480.06071.5997-0.01551.7828-116.442360.2984-13.6848
141.32660.94490.60421.45680.54611.267-0.05020.40470.1687-0.45780.11190.13630.0773-0.047801.136-0.04040.01361.305-0.05981.1328-110.636618.4256-21.0196
150.63980.2277-1.41461.15710.5870.77040.0524-0.10620.4592-0.0921-0.0649-0.0420.02110.2856-01.02240.0162-0.04961.28860.00441.2139-77.762230.091518.0917
161.9817-0.3185-0.89753.2219-0.45573.33390.0257-0.1667-0.19340.394-0.0424-0.0389-0.06410.303301.0975-0.0760.02561.2277-0.15551.27-87.97639.727145.7676
171.01270.08890.45440.72-0.08260.91720.1113-0.177-0.38760.1234-0.1187-0.08510.3984-0.0117-01.18660.02510.12161.2363-0.02871.3817-89.3451-0.105810.6692
180.1137-0.25280.16730.027-0.057-0.0021-0.03380.8047-0.9168-0.57150.1791-0.80290.44820.542-01.73980.05890.1691.6946-0.11452.1818-60.168813.842.8758
19-0.01610.0824-0.0339-0.0391-0.0082-0.09160.72350.6359-0.15740.46290.15780.6405-1.19250.584502.1707-0.37320.07131.83350.04032.1856-41.940124.840716.9646
20-0.0756-0.17040.91550.68590.48750.2051-0.08860.11610.2968-0.1769-0.1734-0.0643-0.587-0.293802.2892-0.18740.45791.7656-0.07361.9555-95.700576.470466.6579
21-0.2632-0.40350.01050.19540.1819-0.11760.2290.0539-0.25670.5238-0.7121-1.1002-0.37971.14202.7727-0.235-0.42812.37680.1222.9608-74.123361.921783.2673
221.4981-0.4202-0.9621.7508-0.31931.93640.26150.29510.16040.0724-0.07580.5663-1.1391-0.555701.4140.04850.18581.50990.03031.7479-105.15360.512639.1219
230.2010.4038-0.03110.0917-0.4046-0.14960.1340.10550.50790.35790.23750.2935-0.48340.2817-01.6002-0.07460.0761.70850.04951.6315-57.24760.85422.0263
240.07480.2080.15540.03840.0292-0.02090.06140.63310.03810.5549-0.3055-0.9315-0.39380.5611-01.5967-0.05660.37791.8543-0.11392.319117.7786-19.605521.2747
250.3145-0.391-0.36640.9982-0.01620.61790.21220.3863-0.2161-0.34080.0125-0.17760.39910.3564-01.58650.11990.20121.9444-0.27222.175912.3756-52.163134.1345
260.3102-0.14070.33270.1038-0.09080.07570.0686-0.09680.55220.0736-0.3556-0.9823-0.2345-0.163701.8972-0.03470.48151.9067-0.12992.122416.3312-21.930120.4403
27-0.0819-0.0254-0.20380.0003-0.39250.2583-0.17021.0751-0.0585-0.1884-0.01831.68880.57560.6684-01.6161-0.0350.11961.8708-0.20741.9785-3.1178-21.709412.427
280.22880.00610.05160.24090.0210.13480.03120.42070.803-0.2679-0.3312-0.73060.250.1745-02.2572-0.18330.541.92370.26192.4951-1.627712.23815.4562
290.3677-0.0155-0.0126-0.01770.14780.1780.77540.27390.5059-0.4627-0.45670.39170.17270.5539-01.8619-0.18350.55592.00840.00791.8452-1.4133-19.427611.6155
300.66850.06510.11361.18970.11051.0387-0.0513-0.4352-0.280.9227-0.2864-0.40190.44440.0525-02.2903-0.0055-0.00711.7642-0.07191.7085-13.0744-56.449180.7648
312.3802-0.1516-0.1971.177-0.33871.0249-0.1274-0.0630.41030.08340.05130.29460.2802-0.478802.0266-0.1004-0.0261.84910.04221.6186-49.0621-24.4023105.0817
320.3679-0.8753-0.8967-0.01670.69580.8067-0.0186-0.4386-0.2937-0.1923-0.1498-0.03550.0992-0.173-02.2368-0.0524-0.07991.7842-0.06141.665-32.1529-45.162291.6249
330.3248-0.273-0.47021.8185-1.18421.19060.0029-0.2429-0.04370.61480.1076-0.12180.00590.1533-01.66580.033-0.04841.6864-0.20791.585-11.4393-33.907874.6651
340.91450.2631-0.23651.053-0.81431.2977-0.122-0.0765-0.31110.04550.1775-0.87520.38490.471101.50940.1227-0.04731.643-0.19841.7769-0.7918-50.879251.0714
350.7624-0.7725-0.50842.0455-0.38710.1444-0.4313-1.0516-0.09050.76440.3803-0.7781-0.10090.064602.11730.103-0.02072.4555-0.24152.05840.7457-72.354156.1815
360.6270.10260.26740.5380.23281.3326-0.0738-0.09680.10280.3950.1463-0.5793-0.00320.594501.4465-0.05660.09531.7101-0.2811.89783.2464-29.640949.0486
370.30780.615-1.17231.43670.28330.66150.10720.3766-0.2489-0.58290.1167-0.27830.1369-0.210301.5694-0.06970.08291.41510.00631.4938-45.3991-43.580235.62
382.6642-0.3759-1.28452.16960.37373.8966-0.15020.2731-0.03870.1087-0.04970.0032-0.176-0.3867-01.5026-0.12220.10881.21280.02161.2061-65.6667-54.24657.4821
391.43410.2542-0.14610.9082-0.07140.80430.0332-0.02120.54530.07310.12290.0328-0.3518-0.0819-01.6012-0.00770.26361.3760.00331.5457-35.3359-12.976343.825
40-0.0156-0.0550.0411-0.1718-0.0368-0.0204-0.83670.66650.0616-1.42310.70440.30.3273-1.224-02.8491-0.14530.27152.79490.28292.3528-39.7739-26.822813.6548
41-0.0898-0.00740.08430.0084-0.0228-0.02790.7288-0.49250.4524-0.14550.3707-0.0492-0.07480.219503.9933-0.2739-0.25472.4761-0.43452.6034-55.4671-32.92073.4445
420.05110.8201-0.22240.5368-0.2361-0.34380.14680.1623-0.14050.7049-0.2231-0.18210.59430.1263-02.54790.06370.30311.6764-0.03971.999-81.3742-91.875673.9758
43-0.1615-0.17730.0282-0.1381-0.0093-0.20870.4627-0.17610.2149-0.9724-0.1360.9818-0.1384-0.8197-02.8268-0.2253-0.18652.6611-0.0222.942-105.0555-77.195260.7984
440.8663-0.4199-0.64630.71450.84292.8862-0.4475-0.3235-0.87070.34850.1213-0.19530.33570.630602.00790.11810.12791.38430.07331.754-51.8224-74.70469.0221
450.217-0.7623-0.02950.5012-0.16351.0434-0.39390.4093-0.4794-0.23370.5110.20780.4763-0.0029-01.9350.11010.1571.7871-0.23541.8151-41.6683-73.09789.7746
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 'A' and (resid 234 through 325 )
5X-RAY DIFFRACTION5chain 'B' and (resid 6 through 49 )
6X-RAY DIFFRACTION6chain 'B' and (resid 50 through 179 )
7X-RAY DIFFRACTION7chain 'B' and (resid 180 through 233 )
8X-RAY DIFFRACTION8chain C and (resid 3 through 158 )
9X-RAY DIFFRACTION9chain C and (resid 159 through 370 )
10X-RAY DIFFRACTION10chain C and (resid 371 through 481 )
11X-RAY DIFFRACTION11chain C and (resid 482 through 703 )
12X-RAY DIFFRACTION12chain C and (resid 704 through 883 )
13X-RAY DIFFRACTION13chain C and (resid 884 through 1037 )
14X-RAY DIFFRACTION14chain C and (resid 1038 through 1252 )
15X-RAY DIFFRACTION15chain C and (resid 1253 through 1342 )
16X-RAY DIFFRACTION16chain 'D' and (resid 8 through 332 )
17X-RAY DIFFRACTION17chain 'D' and (resid 333 through 1376 )
18X-RAY DIFFRACTION18chain 'E' and (resid 2 through 60 )
19X-RAY DIFFRACTION19chain 'E' and (resid 61 through 90 )
20X-RAY DIFFRACTION20chain F and (resid 94 through 262 )
21X-RAY DIFFRACTION21chain F and (resid 263 through 354 )
22X-RAY DIFFRACTION22chain F and (resid 355 through 530 )
23X-RAY DIFFRACTION23chain F and (resid 531 through 612 )
24X-RAY DIFFRACTION24chain 'G' and (resid 7 through 49 )
25X-RAY DIFFRACTION25chain 'G' and (resid 50 through 179 )
26X-RAY DIFFRACTION26chain 'G' and (resid 180 through 233 )
27X-RAY DIFFRACTION27chain 'H' and (resid 6 through 49 )
28X-RAY DIFFRACTION28chain 'H' and (resid 50 through 179 )
29X-RAY DIFFRACTION29chain 'H' and (resid 180 through 233 )
30X-RAY DIFFRACTION30chain 'I' and (resid 3 through 158 )
31X-RAY DIFFRACTION31chain 'I' and (resid 159 through 370 )
32X-RAY DIFFRACTION32chain 'I' and (resid 371 through 481 )
33X-RAY DIFFRACTION33chain 'I' and (resid 482 through 703 )
34X-RAY DIFFRACTION34chain 'I' and (resid 704 through 883 )
35X-RAY DIFFRACTION35chain 'I' and (resid 884 through 1037 )
36X-RAY DIFFRACTION36chain 'I' and (resid 1038 through 1252 )
37X-RAY DIFFRACTION37chain 'I' and (resid 1253 through 1342 )
38X-RAY DIFFRACTION38chain 'J' and (resid 16 through 332 )
39X-RAY DIFFRACTION39chain 'J' and (resid 333 through 1375 )
40X-RAY DIFFRACTION40chain 'K' and (resid 2 through 60 )
41X-RAY DIFFRACTION41chain 'K' and (resid 61 through 80 )
42X-RAY DIFFRACTION42chain 'L' and (resid 94 through 262 )
43X-RAY DIFFRACTION43chain 'L' and (resid 263 through 354 )
44X-RAY DIFFRACTION44chain 'L' and (resid 355 through 530 )
45X-RAY DIFFRACTION45chain 'L' and (resid 531 through 613 )

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