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- PDB-4yfn: Escherichia coli RNA polymerase in complex with squaramide compou... -

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Basic information

Entry
Database: PDB / ID: 4yfn
TitleEscherichia coli RNA polymerase in complex with squaramide compound 14 (N-[3,4-dioxo-2-(4-{[4-(trifluoromethyl)benzyl]amino}piperidin-1-yl)cyclobut-1-en-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide)
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 / : / : / : ...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 RNA polymerase / response to heat / protein dimerization activity / negative regulation of DNA-templated transcription / magnesium ion binding / DNA binding / zinc ion binding / cytosol / cytoplasm
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 sigma factor 70, non-essential domain / Sigma-70, non-essential region / RNA polymerase sigma factor 70, region 1.1 ...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 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 II, Rpb2 subunit, wall domain / RNA polymerase subunit, RPB6/omega / Eukaryotic RPB6 RNA polymerase subunit / RNA polymerase Rpb1 funnel domain / RNA polymerase, RBP11-like subunit / RNA polymerase II/Efflux pump adaptor protein, barrel-sandwich hybrid domain / Sigma-70 factors family signature 1. / RNA polymerase sigma factor RpoD, C-terminal / RNA polymerase sigma factor RpoD / Topoisomerase I; Chain A, domain 4 / DNA-directed RNA polymerase, insert domain / : / 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 Alpha Subunit; Chain A, domain 2 / Helix Hairpins / 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 / 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 / Helix non-globular / Beta Complex / DNA-directed RNA polymerase, subunit beta-prime / Winged helix-like DNA-binding domain superfamily/Winged helix DNA-binding domain / RNA polymerase Rpb6 / Special / RNA polymerase, subunit omega/Rpo6/RPB6 / RNA polymerase Rpb6 / RNA polymerase Rpb2, domain 2 superfamily / RNA polymerase Rpb1, domain 3 superfamily / RPB6/omega subunit-like superfamily / 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 / RNA polymerase Rpb1, clamp domain superfamily / RNA polymerase Rpb1, domain 3 / RNA polymerase Rpb1, domain 3 / RNA polymerase Rpb1, domain 1 / RNA polymerase Rpb1, domain 1 / RNA polymerase, beta subunit, protrusion / RNA polymerase beta subunit / 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 / DNA-directed RNA polymerase, insert domain superfamily / RNA polymerase, N-terminal / RNA polymerase Rpb1, funnel domain superfamily / RNA polymerase I subunit A N-terminus / 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 / DNA polymerase; domain 1 / OB fold (Dihydrolipoamide Acetyltransferase, E2P) / Arc Repressor Mutant, subunit A
Similarity search - Domain/homology
Chem-4C2 / 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: 3.817 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 / Source and taxonomy
Category: citation / entity_src_gen ...citation / entity_src_gen / pdbx_audit_support / pdbx_struct_oper_list
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_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 / pdbx_struct_conn_angle / struct_conn
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_seq_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_value_order / _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
Revision 1.6Oct 30, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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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)921,14920
Polymers919,81412
Non-polymers1,3358
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)460,57410
Polymers459,9076
Non-polymers6684
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area37610 Å2
ΔGint-186 kcal/mol
Surface area161770 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)460,57410
Polymers459,9076
Non-polymers6684
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area36690 Å2
ΔGint-173 kcal/mol
Surface area156510 Å2
MethodPISA
Unit cell
Length a, b, c (Å)191.247, 206.569, 312.146
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, 8 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-4C2 / N-[3,4-dioxo-2-(4-{[4-(trifluoromethyl)benzyl]amino}piperidin-1-yl)cyclobut-1-en-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide


Mass: 512.502 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C22H23F3N4O5S

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Details

Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 3.35 Å3/Da / Density % sol: 63.3 %
Crystal growTemperature: 300 K / Method: vapor diffusion, hanging drop / Details: 0.1M HEPES-HCL (PH7), 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: 3.8→30 Å / Num. obs: 107176 / % possible obs: 89.7 % / Redundancy: 6.6 % / Net I/σ(I): 15.8

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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: 3.817→29.963 Å / SU ML: 0.51 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 31.71 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2695 2000 1.87 %
Rwork0.2215 --
obs0.2224 104940 88.94 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.817→29.963 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms55562 0 76 0 55638
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.01856447
X-RAY DIFFRACTIONf_angle_d1.82176199
X-RAY DIFFRACTIONf_dihedral_angle_d19.94921790
X-RAY DIFFRACTIONf_chiral_restr0.0848684
X-RAY DIFFRACTIONf_plane_restr0.0099980
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.8167-3.9120.36441300.3446466X-RAY DIFFRACTION77
3.912-4.01750.36911320.33647003X-RAY DIFFRACTION84
4.0175-4.13540.39771410.32017048X-RAY DIFFRACTION84
4.1354-4.26860.29961270.2947040X-RAY DIFFRACTION84
4.2686-4.42070.33911460.27847065X-RAY DIFFRACTION85
4.4207-4.59710.29181370.26637001X-RAY DIFFRACTION84
4.5971-4.80550.3171240.24857057X-RAY DIFFRACTION84
4.8055-5.05770.26041290.2387001X-RAY DIFFRACTION83
5.0577-5.37290.29011480.23727292X-RAY DIFFRACTION87
5.3729-5.7850.28241410.22817824X-RAY DIFFRACTION93
5.785-6.36210.28511560.23918315X-RAY DIFFRACTION98
6.3621-7.27120.2931590.22888489X-RAY DIFFRACTION100
7.2712-9.11790.2281630.18168560X-RAY DIFFRACTION100
9.1179-29.96420.21731670.16868737X-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)
10.1619-0.3728-0.19680.03780.84230.1603-0.036-0.86460.45860.2099-0.0087-0.1662-0.7946-0.166701.9552-0.0874-0.07182.31450.10061.9626-90.853-9.29747.501
20.44110.42510.60021.9232-0.08060.93820.0668-0.2311-0.29980.2073-0.0663-0.3990.35220.115201.8866-0.14-0.10462.13680.26141.8092-103.66-42.20334.678
30.34-0.06050.17550.2681-0.16380.4590.0541-0.48990.06311.3676-0.1941-0.2309-0.5483-0.320502.3205-0.0118-0.22972.27120.01991.7819-92.367-12.3745.733
40.0141-0.00110.0448-0.0036-0.00950.18570.0855-0.0232-0.0508-0.04310.0719-0.03910.01250.1516-0.00031.85080.1226-0.45782.2370.45642.1137-65.755-13.16135.126
50.479-0.00070.12250.11240.12090.2235-0.4933-0.9071-0.0836-0.65590.2208-0.75380.04220.401401.8301-0.25130.06752.06960.01261.9544-77.206-11.730.793
60.47620.28990.14780.277-0.24620.29190.0909-0.3370.0640.4286-0.14560.02-0.85140.209602.75-0.4735-0.46852.4613-0.21052.3245-71.42822.29637.93
70.3308-0.55150.09380.1896-0.34750.40290.0099-0.2848-0.25250.0855-0.2347-1.2363-0.01740.665601.9389-0.2425-0.27932.1220.05112.0874-77.024-9.39133.175
82.12410.77090.38451.3401-0.02180.73740.080.1997-0.3760.1751-0.09910.53020.4197-0.333901.5136-0.12750.09222.0003-0.0131.7776-134.755-44.092-8.851
91.00671.41540.03321.0991-0.25430.9434-0.1350.11311.0338-0.863-0.12790.5364-0.58560.062702.59420.0195-0.35572.2895-0.13132.3233-145.277-10.371-49.527
100.33330.68440.87780.7785-0.61770.4303-0.11070.33030.0456-0.53360.07650.2688-0.17620.0201-01.7868-0.0984-0.00222.2182-0.03031.8656-137.395-31.612-29.729
110.82271.26511.17212.07140.76242.0234-0.04570.15570.1036-0.0872-0.13580.4115-0.3526-0.501-01.20980.02230.09551.9537-0.02581.7164-130.677-21.515-3.017
121.1170.2816-0.25841.94720.87041.84790.025-0.2775-0.3940.5425-0.0565-0.04750.4936-0.190101.4335-0.1626-0.00841.84310.12241.5637-113.694-39.77715.615
130.14670.1192-0.26311.0003-0.03130.9707-0.01030.0936-0.52490.1614-0.07880.16170.3321-0.1731-01.9203-0.1363-0.03672.09530.11882.0531-118.965-60.90713.947
141.4415-0.4259-0.48621.77110.41541.39150.1089-0.4281-0.00380.3893-0.09230.265-0.1143-0.178-01.2746-0.0669-0.00441.8614-0.02031.5414-113.638-18.72821.528
150.6868-0.31621.761.00530.76960.74240.19890.067-0.3439-0.1582-0.2066-0.39880.33280.6765-01.31120.02280.06181.82670.16651.7742-80.322-30.219-17.897
162.28530.32961.50612.2179-0.07583.20050.0520.35780.0602-0.3372-0.0106-0.06260.00350.1692-01.51590.06890.0931.8462-0.03521.6967-90.899-39.648-45.923
171.1355-0.1532-0.3941.19310.12721.0320.18060.29340.443-0.2842-0.2049-0.1207-0.472-0.008701.4715-0.0558-0.10081.7790.10421.829-92.4790.032-10.541
180.16090.1596-0.04620.06770.0529-0.0227-0.2928-0.62330.1943-0.36550.4538-0.7905-0.38280.8009-02.33530.1192-0.03222.25260.09932.4925-62.318-13.674-2.592
19-0.11-0.2868-0.0074-0.0954-0.0932-0.05170.713-0.3960.4107-0.4466-0.03410.10590.52290.918302.41380.202-0.26642.4441-0.02712.6375-43.202-24.176-16.73
20-0.5883-0.2899-0.93590.41540.1030.1106-0.2015-0.3572-0.2536-0.33730.06810.10570.56140.19402.97090.2219-0.39422.6544-0.17642.7377-98.305-76.166-67.181
21-0.1360.2731-0.0736-0.04220.093-0.29880.40670.17530.7172-1.4172-0.0226-0.58620.28040.3448-03.8553-0.12220.793.1479-0.24963.7727-76.98-60.895-83.586
221.12920.18151.0731.9046-0.13271.50810.1707-0.168-0.2964-0.4786-0.10690.41050.8767-0.410102.0206-0.1235-0.15232.12670.16212.2304-108.149-60.557-39.204
230.44640.4522-0.05740.3657-0.1848-0.2567-0.0393-0.4445-0.74670.4-0.1157-0.24320.47890.177-02.22440.0413-0.00162.28050.28312.5308-59.139-60.422-3.295
240.01590.1941-0.063-0.02250.0227-0.04960.3606-0.2802-0.1455-1.2386-0.8274-0.08870.60840.029702.75910.4235-0.4642.6053-0.31022.707516.17218.788-21.009
250.3276-0.1830.56650.6088-0.2750.3606-0.0603-0.373-0.19640.42910.1415-0.2358-0.45050.2578-02.33270.1561-0.59092.3066-0.35792.917710.98551.367-34.195
26-0.02260.03590.0091-0.18960.0149-0.0454-0.24970.0186-0.2823-0.5483-0.297-0.45810.0538-0.048703.26650.4833-0.7282.4306-0.18682.855414.62221.118-20.25
27-0.0480.18160.23080.0372-0.23160.07650.1979-0.44250.3010.25690.24932.27220.55390.328303.18730.383-0.32272.3304-0.03712.7657-5.32221.415-12.328
280.1045-0.2644-0.22380.11450.14380.1094-0.4884-0.33090.205-0.41610.3378-0.09110.28050.291703.92670.4979-0.50362.47070.26482.827-4.345-12.81-5.01
290.35340.2612-0.2723-0.1629-0.12160.26680.46250.1876-0.2710.3224-0.06830.5020.73660.946303.49520.4057-0.52732.57480.07822.361-3.62719.014-11.396
301.4984-0.2745-0.07020.70660.56422.23030.01620.37490.3447-0.4841-0.0247-0.5852-0.3510.1232-02.0804-0.0359-0.06441.93870.04242.3786-14.43555.79-81.365
312.59190.0040.7241.3204-0.2791.1539-0.0230.1051-0.41280.15730.04170.40140.5604-0.3909-02.1959-0.07290.0632.05130.13931.926-50.55523.806-106.487
320.89441.12010.92290.8134-0.07110.7988-0.12330.08610.2435-0.16530.0401-0.1734-0.21-0.168702.0882-0.00230.00812.04740.04031.9509-33.61944.634-92.556
330.79780.1950.70471.7049-0.3921.5590.1440.1977-0.0993-0.03760.0645-0.35970.49990.160702.11760.1472-0.15151.8801-0.12742.1899-13.00433.157-75.202
341.4338-0.39890.08251.1982-0.451.78140.0837-0.14780.29240.20160.2658-0.477500.417102.21850.1061-0.28751.9692-0.15672.3203-2.31250.25-51.458
350.13790.21240.5791.8743-0.71720.4774-0.19540.775-0.1853-0.72750.0469-0.64520.20180.2856-02.6193-0.0269-0.00022.7129-0.2122.6914-0.31471.603-56.562
360.36220.535-0.39090.98920.26311.6136-0.1743-0.1685-0.1770.28120.3502-0.79250.45910.6604-02.33950.3274-0.5292.1534-0.14542.42051.4828.809-49.242
370.2694-0.42280.47470.9473-0.09380.7053-0.1089-0.57480.32630.68680.2783-0.11710.2647-0.395802.4919-0.1606-0.19631.8874-0.02371.9524-47.83244.015-36.04
381.8043-0.13040.91121.5539-0.09172.3659-0.0474-0.2026-0.01620.1107-0.14130.12150.1797-0.4067-02.031-0.06960.07691.97140.0831.8193-67.76954.709-58.636
391.0967-0.4993-0.53980.77590.31260.9804-0.21110.0295-0.49170.66780.08180.03810.8651-0.310503.0093-0.166-0.16071.86970.10372.075-38.04212.88-43.983
40-0.11590.04830.0545-0.07570.0285-0.1282-0.8449-0.70130.5747-0.24560.54420.81050.9518-1.0584-04.29040.0201-0.18823.15050.29673.2085-42.30927.126-13.683
41-0.1220.0096-0.12920.0069-0.0388-0.01640.24670.00230.13870.2520.2322-0.0078-0.00540.048805.08520.09150.18053.0719-0.23572.7757-58.49933.934-3.719
420.1596-0.5957-0.18270.02420.0846-0.46360.2855-0.34520.5683-0.8919-0.0152-0.3206-0.47030.238802.9887-0.0871-0.28482.5517-0.05252.6289-82.67991.99-75.562
43-0.2350.02460.0428-0.05630.10740.11950.108-0.66130.28930.6255-0.19041.5140.0877-0.0918-03.270.05370.04812.99980.12634.1286-106.25677.368-61.93
440.65591.34630.55731.29310.86152.2641-0.6360.24280.8298-0.48220.161-0.1939-0.63180.368202.3004-0.2063-0.14812.07850.15952.1911-53.06874.395-70.682
45-0.05240.54790.23710.34380.25130.6895-0.1985-0.37640.12380.53440.2020.1656-0.7543-0.079702.9474-0.2293-0.14452.3010.02682.3157-43.44673.895-10.574
460.3582-0.0792-0.21530.0892-0.0181-0.0138-0.05430.88310.0404-0.14370.0932-0.3051-0.78431.4154-02.7454-0.4322-0.25833.1340.07732.6628-55.3536.69360.464
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A1 - 49
2X-RAY DIFFRACTION2A50 - 179
3X-RAY DIFFRACTION3A180 - 233
4X-RAY DIFFRACTION4A234 - 235
5X-RAY DIFFRACTION5B6 - 49
6X-RAY DIFFRACTION6B50 - 179
7X-RAY DIFFRACTION7B180 - 233
8X-RAY DIFFRACTION8C3 - 158
9X-RAY DIFFRACTION9C159 - 370
10X-RAY DIFFRACTION10C371 - 481
11X-RAY DIFFRACTION11C482 - 703
12X-RAY DIFFRACTION12C704 - 883
13X-RAY DIFFRACTION13C884 - 1037
14X-RAY DIFFRACTION14C1038 - 1252
15X-RAY DIFFRACTION15C1253 - 1342
16X-RAY DIFFRACTION16D8 - 332
17X-RAY DIFFRACTION17D333 - 1376
18X-RAY DIFFRACTION18E2 - 60
19X-RAY DIFFRACTION19E61 - 90
20X-RAY DIFFRACTION20F94 - 262
21X-RAY DIFFRACTION21F263 - 354
22X-RAY DIFFRACTION22F355 - 530
23X-RAY DIFFRACTION23F531 - 612
24X-RAY DIFFRACTION24G7 - 49
25X-RAY DIFFRACTION25G50 - 179
26X-RAY DIFFRACTION26G180 - 233
27X-RAY DIFFRACTION27H6 - 49
28X-RAY DIFFRACTION28H50 - 179
29X-RAY DIFFRACTION29H180 - 233
30X-RAY DIFFRACTION30I3 - 158
31X-RAY DIFFRACTION31I159 - 370
32X-RAY DIFFRACTION32I371 - 481
33X-RAY DIFFRACTION33I482 - 703
34X-RAY DIFFRACTION34I704 - 883
35X-RAY DIFFRACTION35I884 - 1037
36X-RAY DIFFRACTION36I1038 - 1252
37X-RAY DIFFRACTION37I1253 - 1342
38X-RAY DIFFRACTION38J16 - 332
39X-RAY DIFFRACTION39J333 - 1375
40X-RAY DIFFRACTION40K2 - 60
41X-RAY DIFFRACTION41K61 - 80
42X-RAY DIFFRACTION42L94 - 262
43X-RAY DIFFRACTION43L263 - 354
44X-RAY DIFFRACTION44L355 - 530
45X-RAY DIFFRACTION45L531 - 613
46X-RAY DIFFRACTION46B246 - 317

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