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- PDB-4q5s: Thermus thermophilus RNA polymerase initially transcribing comple... -

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Basic information

Entry
Database: PDB / ID: 4q5s
TitleThermus thermophilus RNA polymerase initially transcribing complex containing 6-mer RNA
Components
  • (DNA-directed RNA polymerase subunit ...Polymerase) x 4
  • DNA (5'-D(*CP*CP*TP*GP*CP*AP*TP*CP*CP*GP*TP*GP*AP*GP*TP*GP*CP*AP*GP*CP*CP*A)-3')
  • DNA (5'-D(*TP*AP*TP*AP*AP*TP*GP*GP*GP*AP*GP*CP*TP*GP*TP*CP*AP*CP*GP*GP*AP*TP*GP*CP*AP*GP*G)-3')
  • RNA (5'-R(P*CP*UP*CP*AP*C)-3')
  • RNA polymerase sigma factor SigA
Keywordstranscription/DNA/rna / transcription / transcription-DNA-rna complex
Function / homology
Function and homology information


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 / protein dimerization activity / DNA-templated transcription / magnesium ion binding / DNA binding ...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 / protein dimerization activity / DNA-templated transcription / magnesium ion binding / DNA binding / zinc ion binding / metal ion binding / cytoplasm
Similarity search - Function
Four Helix Bundle (Hemerythrin (Met), subunit A) - #1810 / Rna Polymerase Beta Subunit; Chain: C, domain 4 / DNA-directed RNA polymerase, beta subunit, external 1 domain / : / DNA-directed RNA polymerase subunit beta', hybrid domain / Dna-directed Rna Polymerase Ii 140kd Polypeptide; Chain: B; domain 3 / RNA polymerase Rpb2, domain 2 / 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 ...Four Helix Bundle (Hemerythrin (Met), subunit A) - #1810 / Rna Polymerase Beta Subunit; Chain: C, domain 4 / DNA-directed RNA polymerase, beta subunit, external 1 domain / : / DNA-directed RNA polymerase subunit beta', hybrid domain / Dna-directed Rna Polymerase Ii 140kd Polypeptide; Chain: B; domain 3 / RNA polymerase Rpb2, domain 2 / 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 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 / 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 / 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 / Four Helix Bundle (Hemerythrin (Met), subunit A) / Beta Complex / RNA polymerase Rpb6 / 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 Rpb1, domain 3 / RNA polymerase Rpb1, domain 3 / RNA polymerase Rpb2, domain 2 superfamily / RNA polymerase Rpb1, domain 1 / RNA polymerase Rpb1, domain 1 / RNA polymerase, alpha subunit / RNA polymerase Rpb1, domain 4 / RNA polymerase Rpb1, domain 2 / RNA polymerase Rpb1, domain 4 / RNA polymerase, N-terminal / RNA polymerase Rpb1, funnel domain superfamily / RNA polymerase I subunit A N-terminus / RNA polymerase Rpb1, domain 5 / RNA polymerase Rpb1, domain 5 / RNA polymerase, beta subunit, protrusion / RNA polymerase beta subunit / 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 / Winged helix-like DNA-binding domain superfamily/Winged helix DNA-binding domain / 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 / OB fold (Dihydrolipoamide Acetyltransferase, E2P) / Arc Repressor Mutant, subunit A / Roll / Winged helix-like DNA-binding domain superfamily / Alpha-Beta Complex / Up-down Bundle / Beta Barrel / 2-Layer Sandwich / Orthogonal Bundle / Mainly Beta / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
ADENOSINE-5'-TRIPHOSPHATE / DNA / DNA (> 10) / RNA / RNA polymerase sigma factor SigA / DNA-directed RNA polymerase subunit omega / DNA-directed RNA polymerase subunit beta' / DNA-directed RNA polymerase subunit beta / DNA-directed RNA polymerase subunit alpha
Similarity search - Component
Biological speciesThermus thermophilus (bacteria)
Thermus thermophilus HB8 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3 Å
AuthorsMurakami, K.S.
CitationJournal: J.Biol.Chem. / Year: 2014
Title: Structural basis of transcription initiation by bacterial RNA polymerase holoenzyme.
Authors: Basu, R.S. / Warner, B.A. / Molodtsov, V. / Pupov, D. / Esyunina, D. / Fernandez-Tornero, C. / Kulbachinskiy, A. / Murakami, K.S.
History
DepositionApr 17, 2014Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 9, 2014Provider: repository / Type: Initial release
Revision 1.1Sep 24, 2014Group: Database references
Revision 1.2Oct 8, 2014Group: Structure summary
Revision 1.3Feb 28, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _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 / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: 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 SigA
G: DNA (5'-D(*CP*CP*TP*GP*CP*AP*TP*CP*CP*GP*TP*GP*AP*GP*TP*GP*CP*AP*GP*CP*CP*A)-3')
H: DNA (5'-D(*TP*AP*TP*AP*AP*TP*GP*GP*GP*AP*GP*CP*TP*GP*TP*CP*AP*CP*GP*GP*AP*TP*GP*CP*AP*GP*G)-3')
I: RNA (5'-R(P*CP*UP*CP*AP*C)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)443,98113
Polymers443,3189
Non-polymers6624
Water0
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area52840 Å2
ΔGint-221 kcal/mol
Surface area141310 Å2
MethodPISA
Unit cell
Length a, b, c (Å)187.089, 102.075, 297.263
Angle α, β, γ (deg.)90.00, 98.14, 90.00
Int Tables number5
Space group name H-MC121
Details2alpha subunits, beta, beta-prime, omega subunits, SigA

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Components

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DNA-directed RNA polymerase subunit ... , 4 types, 5 molecules ABCDE

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


Mass: 35056.164 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Thermus thermophilus (bacteria) / Strain: HB8 / References: UniProt: Q9Z9H6, DNA-directed RNA polymerase
#2: Protein DNA-directed RNA polymerase subunit beta / Polymerase


Mass: 125436.539 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Thermus thermophilus (bacteria) / Strain: HB8 / References: UniProt: Q8RQE9, DNA-directed RNA polymerase
#3: Protein DNA-directed RNA polymerase subunit beta' / Polymerase


Mass: 170997.391 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Thermus thermophilus (bacteria) / Strain: HB8 / References: UniProt: Q8RQE8, DNA-directed RNA polymerase
#4: Protein DNA-directed RNA polymerase subunit omega / Polymerase


Mass: 11533.316 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Thermus thermophilus HB8 (bacteria) / Strain: HB8 / References: UniProt: Q8RQE7, DNA-directed RNA polymerase

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DNA chain , 2 types, 2 molecules GH

#6: DNA chain DNA (5'-D(*CP*CP*TP*GP*CP*AP*TP*CP*CP*GP*TP*GP*AP*GP*TP*GP*CP*AP*GP*CP*CP*A)-3')


Mass: 6713.330 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: template DNA
#7: DNA chain DNA (5'-D(*TP*AP*TP*AP*AP*TP*GP*GP*GP*AP*GP*CP*TP*GP*TP*CP*AP*CP*GP*GP*AP*TP*GP*CP*AP*GP*G)-3')


Mass: 8421.432 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: non-template DNA

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Protein / RNA chain , 2 types, 2 molecules FI

#5: Protein RNA polymerase sigma factor SigA


Mass: 48598.031 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Thermus thermophilus (bacteria) / Strain: HB8 / Gene: sigA, TTHA0532 / Production host: Escherichia coli (E. coli) / References: UniProt: Q5SKW1
#8: RNA chain RNA (5'-R(P*CP*UP*CP*AP*C)-3')


Mass: 1505.960 Da / Num. of mol.: 1 / Source method: obtained synthetically

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Non-polymers , 3 types, 4 molecules

#9: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
#10: Chemical ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Zn
#11: Chemical ChemComp-ATP / ADENOSINE-5'-TRIPHOSPHATE / Adenosine triphosphate


Mass: 507.181 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C10H16N5O13P3 / Comment: ATP, energy-carrying molecule*YM

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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: 3.17 Å3/Da / Density % sol: 61.19 %
Crystal growTemperature: 300 K / Method: vapor diffusion, hanging drop / pH: 8.7
Details: crystallization solution [100 mM Tris-HCl, pH 8.7, 200 mM KCl, 50 mM MgCl2, 10 mM Spermine tetra HCl and 10% PEG 4000], VAPOR DIFFUSION, HANGING DROP, temperature 300K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: CHESS / Beamline: F1 / Wavelength: 0.918 Å
DetectorType: ADSC QUANTUM 270 / Detector: CCD / Date: Jun 5, 2013
RadiationMonochromator: Rh coated Si / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.918 Å / Relative weight: 1
ReflectionResolution: 3→50 Å / Num. all: 273453 / Num. obs: 107824 / % possible obs: 94.4 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2

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Processing

Software
NameVersionClassification
CBASSdata collection
PHENIXmodel building
PHENIX(phenix.refine: dev_1563)refinement
HKL-2000data reduction
HKL-2000data scaling
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3→41.977 Å / SU ML: 0.62 / σ(F): 1.38 / Phase error: 36.25 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2938 1854 1.75 %
Rwork0.2694 --
obs0.2698 106154 95.34 %
all-273453 -
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3→41.977 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms27532 724 34 0 28290
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00228869
X-RAY DIFFRACTIONf_angle_d0.61439198
X-RAY DIFFRACTIONf_dihedral_angle_d13.25711210
X-RAY DIFFRACTIONf_chiral_restr0.0414416
X-RAY DIFFRACTIONf_plane_restr0.0035012
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3-3.08110.4291190.42227199X-RAY DIFFRACTION86
3.0811-3.17170.41031380.40437547X-RAY DIFFRACTION90
3.1717-3.27410.41181420.39717791X-RAY DIFFRACTION93
3.2741-3.39110.40461360.37057931X-RAY DIFFRACTION95
3.3911-3.52680.3671480.34248064X-RAY DIFFRACTION96
3.5268-3.68720.35121320.32918099X-RAY DIFFRACTION96
3.6872-3.88140.29611530.30098103X-RAY DIFFRACTION97
3.8814-4.12440.28181460.26958171X-RAY DIFFRACTION97
4.1244-4.44260.27641560.25248235X-RAY DIFFRACTION98
4.4426-4.8890.27311370.23458207X-RAY DIFFRACTION98
4.889-5.59510.26841490.23788258X-RAY DIFFRACTION98
5.5951-7.04380.30811460.2498285X-RAY DIFFRACTION98
7.0438-41.98140.19721520.17888410X-RAY DIFFRACTION97
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)
11.16760.72770.42070.9497-0.21772.13570.0589-0.49650.11930.69350.4745-0.30410.11540.7729-0.38830.92810.18140.06962.121-0.09010.3361190.836913.4567134.1956
20.7296-0.13550.07910.3316-0.14710.5830.131-0.45980.16340.6713-0.1769-0.22490.15241.341-0.06260.3714-0.346-0.85853.733-0.7138-0.0607220.451611.3439114.4076
31.6474-0.30620.23933.304-0.94140.4256-0.0157-0.61120.23730.50620.48190.2569-0.32011.173-0.41331.0078-0.05850.09872.0755-0.3630.5686191.986316.5001130.381
41.53570.1149-0.94561.53430.09631.29160.1462-0.02570.4346-0.38980.1431-0.2638-0.61490.7345-0.26531.2269-0.31060.16721.0954-0.19180.5471182.129629.4693117.9893
52.94980.3910.86351.5194-0.16961.96240.024-0.52350.46920.2908-0.18080.5059-0.6864-0.890.18641.29910.3010.33641.2515-0.10180.7639152.509424.699134.2166
62.2306-0.1380.45072.007-0.76331.12710.1713-0.30170.4524-0.34690.2794-0.4049-0.63671.0282-0.47281.2781-0.13190.21491.1345-0.42720.7197182.526327.3437121.6548
72.3542-0.3241-0.51131.9348-0.52891.2552-0.12540.495-0.55580.10180.2978-0.44810.80520.6678-0.03770.6690.72650.01272.4561-0.40891.0263221.1371-21.030872.7748
81.57360.38040.03881.94441.04013.0976-0.59261.3741-0.7952-1.03680.16220.25541.32970.32390.40321.72620.17810.09642.4484-0.56041.3037195.1787-33.970752.1596
91.03090.2092-0.49921.91780.22231.0684-0.02221.15550.147-0.37210.08540.09180.1530.49160.04860.81640.42560.06962.1207-0.2210.8668209.2668-15.251267.5099
102.04130.3364-0.04660.767-0.09451.6621-0.22930.0071-0.69990.1709-0.01470.22251.26740.43350.23621.33340.56690.30141.2597-0.0090.9105194.3224-27.664790.5176
111.70280.3106-0.35690.49290.60261.3932-0.0117-0.4023-0.03080.11050.2887-0.43840.16291.5721-0.21220.76760.36190.0222.1029-0.13750.7625214.974-2.033996.71
121.71270.11820.13312.5339-1.29922.76190.2478-0.40090.622-0.1925-0.2952-0.5754-0.53821.2291-0.04670.9498-0.30990.12582.3725-0.38511.0749222.993821.774679.1095
131.9316-0.3332-0.2760.21321.09412.88550.0125-0.4829-0.00850.312-0.0057-0.0016-0.31491.8777-0.00280.42010.0630.02460.6685-0.16190.4922189.86338.021493.7749
142.852-0.72660.2092.18510.18692.11440.12070.88850.9465-0.39420.1553-0.7602-1.66431.1196-0.42021.3194-0.52540.23081.80090.16650.9275206.515827.323445.6326
150.0967-1.48-1.8470.19392.5281.0596-0.06660.3958-0.4222-0.3213-0.38120.0198-0.081-0.46040.3721.60490.49420.13413.3621-0.43551.0622214.4732-18.2717-6.8742
162.3138-0.5325-1.120.6540.25125.40270.01630.02750.01-0.0284-0.03560.1145-0.54471.13760.01880.5036-0.26470.02920.0214-0.16690.5578183.361914.177976.8314
170.90990.0675-0.17850.3248-0.27453.5165-0.2332-0.1462-0.56470.22980.13490.41011.13360.14820.02690.76950.0950.16280.4796-0.04220.8398170.3407-8.972894.0597
184.6942-0.0157-1.41262.2139-0.89454.7336-0.15170.4535-0.5207-0.0432-0.11550.71980.0358-1.38360.23880.58960.3080.0390.8391-0.22060.8198150.860512.768174.0642
192.67430.2534-0.44932.4094-0.36184.39190.03910.959-0.3829-0.14480.04590.5474-0.1331-0.8551-0.02310.38010.1921-0.00380.6207-0.2280.7285162.8618.382560.0265
201.9254-0.5040.7692.68270.87012.7205-0.13960.20950.7304-0.14750.1236-0.0616-1.23170.39350.01542.0672-0.16710.2532-0.0399-0.2370.7535172.596637.20180.5878
213.0731-1.75390.58454.25-0.59212.6813-0.1283-0.78640.68160.78150.0061-0.3654-0.55460.09660.14122.3531-0.49260.31470.9062-0.28961.0734182.713846.085493.0568
220.8406-0.83450.03372.0143-0.27770.04330.06770.14870.27070.2177-0.04860.2314-0.6605-0.10990.02982.3069-0.07760.19390.2453-0.03940.8739171.186643.662980.9595
230.5954-0.2236-0.2330.08580.08620.0906-0.07110.5937-0.3412-0.9262-0.03590.14020.1265-0.04770.08323.7565-0.34070.20820.9643-0.22771.3659178.917454.880272.3173
240.95030.0923-0.28772.1578-1.90872.15030.30270.58740.2316-0.1982-0.26620.1297-0.64380.50870.00031.27270.1540.09472.6807-0.14210.8932213.12755.229513.3943
251.02110.3862-0.28571.26190.33781.18510.32420.38370.10110.0462-0.3052-0.5653-0.3180.8902-0.07770.67560.12050.2142.8454-0.09550.6699222.48331.623139.2956
265.2134.67592.10359.64922.66941.9799-0.85280.1812.9646-1.0925-0.34180.3072-1.70850.83011.1111.9064-0.3537-0.33321.4840.19442.5989219.747552.063767.4797
272.34382.1860.19494.6019-0.21051.4285-0.40431.4756-2.7537-2.02190.32680.16911.2528-0.56710.10241.4339-0.27940.16951.6652-0.7091.5776182.9864-6.156151.0731
284.794-0.82954.84097.81981.2349.7524-0.2917-0.1437-0.0532-0.1456-0.5247-0.93590.40051.37170.80640.7189-0.16280.07151.6218-0.01270.7068195.87946.025575.8322
296.09630.6309-2.2231.33260.3673.1025-0.10690.526-0.05720.056-0.46920.06150.51750.39190.57960.87210.28320.11882.4469-0.10231.1543221.713-12.503629.5351
309.2130.1782-1.8267.6431-0.18189.45730.1396-0.2466-0.30890.4104-0.23330.00620.3665-0.12550.0211.5755-0.0033-0.18592.1851-0.02741.529178.3308-7.404254.0781
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 4 through 44)
2X-RAY DIFFRACTION2chain 'A' and (resid 45 through 173 )
3X-RAY DIFFRACTION3chain 'A' and (resid 174 through 229 )
4X-RAY DIFFRACTION4chain 'B' and (resid 7 through 44 )
5X-RAY DIFFRACTION5chain 'B' and (resid 45 through 173 )
6X-RAY DIFFRACTION6chain 'B' and (resid 174 through 228 )
7X-RAY DIFFRACTION7chain 'C' and (resid 1 through 136 )
8X-RAY DIFFRACTION8chain 'C' and (resid 137 through 335 )
9X-RAY DIFFRACTION9chain 'C' and (resid 336 through 444 )
10X-RAY DIFFRACTION10chain 'C' and (resid 445 through 577 )
11X-RAY DIFFRACTION11chain 'C' and (resid 578 through 734 )
12X-RAY DIFFRACTION12chain 'C' and (resid 735 through 831 )
13X-RAY DIFFRACTION13chain 'C' and (resid 832 through 1118 )
14X-RAY DIFFRACTION14chain 'D' and (resid 4 through 101 )
15X-RAY DIFFRACTION15chain 'D' and (resid 102 through 456 )
16X-RAY DIFFRACTION16chain 'D' and (resid 457 through 890 )
17X-RAY DIFFRACTION17chain 'D' and (resid 891 through 1102 )
18X-RAY DIFFRACTION18chain 'D' and (resid 1103 through 1205 )
19X-RAY DIFFRACTION19chain 'D' and (resid 1206 through 1502 )
20X-RAY DIFFRACTION20chain 'E' and (resid 2 through 33 )
21X-RAY DIFFRACTION21chain 'E' and (resid 34 through 59 )
22X-RAY DIFFRACTION22chain 'E' and (resid 60 through 81 )
23X-RAY DIFFRACTION23chain 'E' and (resid 82 through 95 )
24X-RAY DIFFRACTION24chain 'F' and (resid 78 through 167 )
25X-RAY DIFFRACTION25chain 'F' and (resid 168 through 340 )
26X-RAY DIFFRACTION26chain 'F' and (resid 341 through 422 )
27X-RAY DIFFRACTION27chain 'G' and (resid 3 through 9 )
28X-RAY DIFFRACTION28chain 'G' and (resid 10 through 16 )
29X-RAY DIFFRACTION29chain 'H' and (resid 1 through 9 )
30X-RAY DIFFRACTION30chain 'H' and (resid 19 through 25 )

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