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- PDB-4q4z: Thermus thermophilus RNA polymerase de novo transcription initiat... -

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Basic information

Entry
Database: PDB / ID: 4q4z
TitleThermus thermophilus RNA polymerase de novo transcription initiation complex
Components
  • (DNA-directed RNA polymerase subunit ...Polymerase) x 4
  • DNA (25-MER)
  • 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')
  • RNA polymerase sigma factor SigA
Keywordstranscription/DNA / transcription / DNA and NTP / transcription-DNA 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
Chem-2TM / ADENOSINE-5'-TRIPHOSPHATE / DNA / DNA (> 10) / 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)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.9 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 15, 2014Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 30, 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.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_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_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 (25-MER)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)443,00415
Polymers441,8128
Non-polymers1,1927
Water1,00956
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area54460 Å2
ΔGint-227 kcal/mol
Surface area141770 Å2
MethodPISA
Unit cell
Length a, b, c (Å)184.487, 102.159, 294.719
Angle α, β, γ (deg.)90.00, 98.96, 90.00
Int Tables number5
Space group name H-MC121

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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 / RNAP subunit alpha / RNA polymerase subunit alpha / Transcriptase subunit alpha


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 / RNAP subunit beta / RNA polymerase subunit beta / Transcriptase subunit beta


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 / RNAP subunit beta' / RNA polymerase subunit beta' / Transcriptase subunit beta'


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 / RNAP omega subunit / RNA polymerase omega subunit / Transcriptase subunit omega


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

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Protein , 1 types, 1 molecules F

#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 / Plasmid: pET21a-SigA / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q5SKW1

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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 (25-MER)


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

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Non-polymers , 5 types, 63 molecules

#8: 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
#9: Chemical ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Zn
#10: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Mg
#11: Chemical ChemComp-2TM / 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]cytidine / CMPcPP


Mass: 481.184 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C10H18N3O13P3
#12: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 56 / Source method: isolated from a natural source / Formula: H2O

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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: 3.1 Å3/Da / Density % sol: 60.38 %
Crystal growTemperature: 300 K / Method: vapor diffusion, hanging drop / pH: 8.7
Details: crystallization solution [100 mM Tris-HCl, 200 mM KCl, 50 mM MgCl2, 10 mM Spermine tetra HCl and 10% PEG 4000], pH 8.7, 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: 2.85→50 Å / Num. all: 260182 / Num. obs: 111819 / % possible obs: 88.3 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2

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Processing

Software
NameVersionClassification
CBASSdata collection
PHASERphasing
PHENIX(phenix.refine: 1.8.2_1309)refinement
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.9→29.781 Å / SU ML: 0.49 / σ(F): 1.39 / Phase error: 32.28 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2747 1686 1.57 %
Rwork0.2556 --
obs0.2559 107568 89.48 %
all-260182 -
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.9→29.781 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms27740 886 65 56 28747
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00529306
X-RAY DIFFRACTIONf_angle_d0.9339836
X-RAY DIFFRACTIONf_dihedral_angle_d14.53611385
X-RAY DIFFRACTIONf_chiral_restr0.0664483
X-RAY DIFFRACTIONf_plane_restr0.0045061
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.9-2.98530.37911100.3867059X-RAY DIFFRACTION72
2.9853-3.08150.41091260.37727779X-RAY DIFFRACTION79
3.0815-3.19150.42221250.36578275X-RAY DIFFRACTION84
3.1915-3.31920.37361420.34498506X-RAY DIFFRACTION87
3.3192-3.470.37941330.3198777X-RAY DIFFRACTION90
3.47-3.65270.32371470.29988871X-RAY DIFFRACTION90
3.6527-3.8810.26141410.26969045X-RAY DIFFRACTION92
3.881-4.180.24231400.24429157X-RAY DIFFRACTION93
4.18-4.59920.25551460.22179437X-RAY DIFFRACTION95
4.5992-5.26160.24361560.21139470X-RAY DIFFRACTION96
5.2616-6.6170.23041550.22839626X-RAY DIFFRACTION97
6.617-29.78210.19791650.18529880X-RAY DIFFRACTION98
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)
10.0029-0.01770.0091-0.0083-0.00260.01830.11320.1488-0.0750.02840.39160.1110.110.1033-00.78660.11630.01390.9338-0.04390.4464185.530614.3614140.1795
20.00810.04340.0184-0.00420.00950.02910.0731-0.0385-0.03950.18840.05510.240.07070.138400.46630.0572-0.10481.2048-0.10390.2692188.201510.8974134.4262
30.0365-0.06230.1615-0.08610.00590.0990.40610.43570.29580.1805-0.15580.15990.40410.8159-0-1.6533-1.2801-1.53020.7901-0.9606-0.7216204.328313.7749114.4808
40.10770.03070.0277-0.0148-0.02030.0545-0.1467-0.40680.07790.1577-0.4527-0.24740.21880.18690-0.1437-0.4347-0.57041.7551-0.36690.0088214.511310.0301115.4749
50.02890.0267-0.02430.0082-0.01040.0157-0.0057-0.1603-0.0273-0.0187-0.0197-0.0928-0.12590.1114-00.3396-0.0775-0.1291.3209-0.09410.5925223.79436.487117.8745
60.02770.01650.0088-0.004-0.00240.0080.1612-0.18150.1260.06860.1974-0.1594-0.0896-0.011300.1235-0.4826-0.51981.5527-0.33780.189217.565110.4401124.7758
70.03810.1262-0.01860.0822-0.03690.03660.3325-0.0669-0.1205-0.0093-0.1424-0.1191-0.08310.139500.5847-0.0263-0.12971.5579-0.12260.309221.727.9305113.162
80.00680.008-0.00720.00690.00970.01860.08150.04870.09-0.12980.1647-0.3707-0.06510.011500.1342-0.4947-0.16761.4155-0.31570.5767209.577919.5532107.3569
90.0182-0.01410.03260.01640.01780.02270.24960.0096-0.03660.10020.1501-0.16020.09180.070100.0414-0.7513-0.21481.2351-0.27110.3846211.101515.6325109.7675
100.03680.10670.05040.0910.01670.0502-0.2089-0.0174-0.23610.17450.15510.1326-0.09970.0898-00.4651-0.13470.00620.8288-0.00430.5294180.69258.3866133.6486
110.2590.0562-0.108-0.0114-0.11540.1315-0.1871-0.28530.2084-0.12220.3379-0.0197-0.31580.469500.6628-0.2064-0.05440.8911-0.14760.492189.854422.3264126.09
120.00910.0426-0.00280.0691-0.02970.04320.08360.0967-0.2728-0.11120.2492-0.65590.14360.293101.1242-0.13730.21720.6104-0.20290.9139187.394634.3857114.3899
130.1128-0.18510.19930.18160.1480.2519-0.0382-0.01470.1233-0.31720.42370.2245-0.7426-0.3632-00.8383-0.08910.25170.5088-0.27170.3997165.122723.6936124.6281
140.20260.0162-0.02040.1598-0.05820.20050.154-0.26640.220.0776-0.11890.1562-0.7486-0.5055-00.87490.13140.15270.7498-0.0560.5421148.593426.688132.6105
150.096-0.00920.05080.126-0.18210.0718-0.19160.20330.4882-0.490.06-0.7518-0.55090.5478-01.0896-0.3520.18540.0492-0.56860.3307178.95227.4794120.7595
160.97530.07290.12740.7511-0.23980.2364-0.17390.136-0.21950.13450.2-0.17560.34280.6453-00.47370.1843-0.02360.6109-0.02650.6085217.4145-20.575371.726
170.09940.1265-0.13440.36870.13560.1344-0.35390.8381-0.2908-0.42660.14150.13330.46620.0957-00.9777-0.06560.02041.036-0.20950.7017192.4693-32.799448.6125
181.07140.2327-0.37460.8153-0.03051.1884-0.20290.2379-0.1961-0.07890.03640.03880.40160.0775-00.57080.16280.05440.3563-0.00230.4901195.7879-23.658276.1546
190.6986-0.0515-0.19420.444-0.02960.7609-0.0102-0.3219-0.0079-0.0090.0951-0.2180.18630.5995-00.38850.0089-0.0340.7916-0.01840.4761210.6297-2.106496.4085
200.10940.12350.06110.17280.07530.00210.7296-0.13940.8606-1.2242-0.1972-0.5692-1.4568-0.2945-00.3544-0.511-0.160.8605-0.46290.5943218.103528.447478.1035
210.7595-0.052-0.28270.48320.1550.870.0816-0.26320.02320.04450.0016-0.0174-0.06730.530600.3528-0.0683-0.03220.3308-0.0510.3641190.02758.408191.5223
220.625-0.8495-0.04120.4503-0.44930.35280.16571.12550.2639-0.0343-0.06480.0434-0.3270.448200.4329-0.10150.02880.92750.00860.4042197.024218.007138.6312
23-0.4233-0.9396-0.2266-0.01340.8955-0.2840.0955-0.0343-0.1160.1228-0.40130.2094-0.0635-0.1797-00.69790.22420.26561.77-0.35450.6445220.0947-29.1473-17.7909
240.3166-0.1494-0.3580.97390.31360.44010.22370.584-0.0979-0.2856-0.1276-0.0078-0.2328-0.05800.48180.0681-0.05311.218-0.0820.3879197.48612.600319.38
250.39560.0811-0.09030.4541-0.21550.18210.39070.57480.3731-0.4408-1.1374-0.81850.29072.38460-0.1039-1.3551-0.3957-1.5395-1.06090.0524191.488121.801878.9983
260.447-0.6531-0.92910.9528-0.17821.5602-0.0848-0.7163-0.25840.2460.01190.35720.0021-1.4248-00.3071-0.4053-0.0675-0.8505-0.04840.5899163.00040.720396.3284
271.89140.2745-0.10361.71360.65983.09130.16550.9861-0.04360.04460.03730.2642-0.1938-1.4663-0-0.12810.043-0.1921-0.621-0.26810.1911157.58679.870162.7545
28-0.0126-0.03610.01280.0090.0109-0.0021-0.0124-0.14090.1759-0.27090.07030.0849-0.12180.0448-00.96680.130.0383-0.1728-0.10240.4043164.05933.762183.9117
29-0.0091-0.0145-0.03690.00680.03-0.0119-0.43850.01480.33690.1204-0.3085-0.1679-0.49120.3861-00.8883-0.8183-0.0236-0.995-0.71370.4689172.938839.736776.4029
300.00790.04650.02290.08430.05520.01660.1029-0.2155-0.06020.22580.1841-0.3666-0.16660.0905-01.754-0.20570.29680.2118-0.54730.5836178.942747.332491.3171
31-0.0055-0.0038-0.00220.0123-0.00850.0018-0.0419-0.06850.19270.07620.0358-0.19730.01440.0191-01.1174-0.27990.33730.2279-0.20160.7286182.673743.271192.39
32-0.00930.01220.0190.05210.0349-0.00250.12650.03910.1493-0.16610.04420.0709-0.0536-0.1641-01.2613-0.12280.1046-0.6765-0.48850.4731168.490444.232379.9927
330.00520.00160.00410.007-0.0110.0026-0.05860.08420.0068-0.0763-0.0211-0.0047-0.0635-0.0272-02.1218-0.31980.33150.5345-0.16580.755176.596955.123771.2027
340.0879-0.13030.180.1368-0.07570.14080.28010.72431.1482-0.091-0.10510.6949-0.39050.19100.80660.03030.13151.6511-0.19820.3452210.41174.493913.2081
350.6467-0.04970.1730.95630.25560.18810.19720.2962-0.114-0.0178-0.1449-0.1992-0.0750.1927-00.376-0.0051-0.00760.9378-0.04320.4414218.46961.363740.2471
36-0.11420.2145-0.04820.01910.0532-0.1299-0.01960.15860.8514-0.3825-0.1650.0571-0.60990.114901.6293-0.37210.00270.7429-0.04381.6416214.270853.452767.7577
37-0.01550.0867-0.0399-0.01310.04760.01160.20080.2093-0.6906-0.42940.44090.44390.2943-0.303600.8402-0.1608-0.07771.0066-0.19851.129173.0993-9.66445.7748
380.018-0.04190.01540.0950.01780.01130.3128-0.0714-0.2421-0.18770.0057-0.16490.05660.4166-00.5428-0.2845-0.00470.8987-0.03790.6692190.7315.309672.3945
390.1165-0.09540.16140.17890.15270.0940.15530.0299-0.0380.5165-0.12160.09470.12640.2663-00.74-0.04070.08410.9366-0.07690.7661208.6336-14.460939.6144
400.04540.00290.00770.0208-0.05380.0144-0.32220.2389-0.8631-0.7534-0.1492-0.02660.4284-0.087501.2436-0.07720.23771.1812-0.41171.4429172.7177-9.430745.8917
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 4 through 16 )
2X-RAY DIFFRACTION2chain 'A' and (resid 17 through 31 )
3X-RAY DIFFRACTION3chain 'A' and (resid 32 through 68 )
4X-RAY DIFFRACTION4chain 'A' and (resid 69 through 95 )
5X-RAY DIFFRACTION5chain 'A' and (resid 96 through 113 )
6X-RAY DIFFRACTION6chain 'A' and (resid 114 through 127 )
7X-RAY DIFFRACTION7chain 'A' and (resid 128 through 147 )
8X-RAY DIFFRACTION8chain 'A' and (resid 148 through 161 )
9X-RAY DIFFRACTION9chain 'A' and (resid 162 through 173 )
10X-RAY DIFFRACTION10chain 'A' and (resid 174 through 191 )
11X-RAY DIFFRACTION11chain 'A' and (resid 192 through 234 )
12X-RAY DIFFRACTION12chain 'B' and (resid 2 through 16 )
13X-RAY DIFFRACTION13chain 'B' and (resid 17 through 68 )
14X-RAY DIFFRACTION14chain 'B' and (resid 69 through 173 )
15X-RAY DIFFRACTION15chain 'B' and (resid 174 through 228 )
16X-RAY DIFFRACTION16chain 'C' and (resid 1 through 136 )
17X-RAY DIFFRACTION17chain 'C' and (resid 137 through 301 )
18X-RAY DIFFRACTION18chain 'C' and (resid 302 through 567 )
19X-RAY DIFFRACTION19chain 'C' and (resid 568 through 733 )
20X-RAY DIFFRACTION20chain 'C' and (resid 734 through 798 )
21X-RAY DIFFRACTION21chain 'C' and (resid 799 through 1118 )
22X-RAY DIFFRACTION22chain 'D' and (resid 3 through 154 )
23X-RAY DIFFRACTION23chain 'D' and (resid 155 through 356 )
24X-RAY DIFFRACTION24chain 'D' and (resid 357 through 582 )
25X-RAY DIFFRACTION25chain 'D' and (resid 583 through 729 )
26X-RAY DIFFRACTION26chain 'D' and (resid 730 through 1136 )
27X-RAY DIFFRACTION27chain 'D' and (resid 1137 through 1502 )
28X-RAY DIFFRACTION28chain 'E' and (resid 2 through 15 )
29X-RAY DIFFRACTION29chain 'E' and (resid 16 through 32 )
30X-RAY DIFFRACTION30chain 'E' and (resid 33 through 53 )
31X-RAY DIFFRACTION31chain 'E' and (resid 54 through 59 )
32X-RAY DIFFRACTION32chain 'E' and (resid 60 through 81 )
33X-RAY DIFFRACTION33chain 'E' and (resid 82 through 95 )
34X-RAY DIFFRACTION34chain 'F' and (resid 78 through 167 )
35X-RAY DIFFRACTION35chain 'F' and (resid 168 through 340 )
36X-RAY DIFFRACTION36chain 'F' and (resid 341 through 423 )
37X-RAY DIFFRACTION37chain 'G' and (resid 3 through 12 )
38X-RAY DIFFRACTION38chain 'G' and (resid 13 through 20 )
39X-RAY DIFFRACTION39chain 'H' and (resid 1 through 15 )
40X-RAY DIFFRACTION40chain 'H' and (resid 16 through 25 )

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