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- PDB-5cdn: 2.8A structure of etoposide with S.aureus DNA gyrase and DNA -

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Basic information

Entry
Database: PDB / ID: 5cdn
Title2.8A structure of etoposide with S.aureus DNA gyrase and DNA
Components
  • (DNA gyrase subunit ...) x 2
  • DNA (5'-D(P*GP*AP*GP*CP*GP*TP*AP**GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*C)-3')
  • DNA (5'-D(P*GP*AP*GP*CP*GP*TP*AP*C*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*C)-3')
KeywordsISOMERASE / TYPE IIA TOPOISOMERASE / ANTIBACTERIAL / INHIBITOR
Function / homology
Function and homology information


DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) complex / DNA negative supercoiling activity / DNA topoisomerase (ATP-hydrolysing) / DNA topological change / DNA-templated DNA replication / chromosome / response to antibiotic / DNA binding / ATP binding / metal ion binding / cytoplasm
Similarity search - Function
Rossmann fold - #670 / DNA gyrase, subunit A / DNA gyrase/topoisomerase IV, subunit A, C-terminal repeat / DNA gyrase/topoisomerase IV, subunit A, C-terminal / : / DNA gyrase C-terminal domain, beta-propeller / DNA gyrase subunit B, TOPRIM domain / Topoisomerase (Topo) IIA-type catalytic domain profile. / DNA gyrase, subunit B / DNA topoisomerase, type IIA, subunit B ...Rossmann fold - #670 / DNA gyrase, subunit A / DNA gyrase/topoisomerase IV, subunit A, C-terminal repeat / DNA gyrase/topoisomerase IV, subunit A, C-terminal / : / DNA gyrase C-terminal domain, beta-propeller / DNA gyrase subunit B, TOPRIM domain / Topoisomerase (Topo) IIA-type catalytic domain profile. / DNA gyrase, subunit B / DNA topoisomerase, type IIA, subunit B / DNA gyrase B subunit, C-terminal / DNA gyrase B subunit, carboxyl terminus / DNA topoisomerase, type IIA, alpha-helical domain superfamily / DNA topoisomerase, type IIA, domain A / DNA topoisomerase, type IIA, domain A, alpha-beta / DNA gyrase/topoisomerase IV, subunit A / DNA Topoisomerase IV / DNA topoisomerase, type IIA, subunit B, domain 2 / DNA gyrase B / DNA topoisomerase, type IIA / DNA topoisomerase, type IIA, conserved site / DNA topoisomerase II signature. / TopoisomeraseII / DNA topoisomerase, type IIA, subunit B, C-terminal / Toprim domain / DNA topoisomerase, type IIA-like domain superfamily / Toprim domain profile. / TOPRIM domain / Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase / Histidine kinase-like ATPases / Histidine kinase/HSP90-like ATPase / Histidine kinase/HSP90-like ATPase superfamily / Ribosomal protein S5 domain 2-type fold, subgroup / Ribosomal protein S5 domain 2-type fold / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
Chem-EVP / : / DNA / DNA (> 10) / DNA gyrase subunit B / DNA gyrase subunit A
Similarity search - Component
Biological speciesStaphylococcus aureus (bacteria)
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.79 Å
AuthorsBax, B.D. / Srikannathasan, V. / Chan, P.F.
Citation
Journal: Nat Commun / Year: 2015
Title: Structural basis of DNA gyrase inhibition by antibacterial QPT-1, anticancer drug etoposide and moxifloxacin.
Authors: Chan, P.F. / Srikannathasan, V. / Huang, J. / Cui, H. / Fosberry, A.P. / Gu, M. / Hann, M.M. / Hibbs, M. / Homes, P. / Ingraham, K. / Pizzollo, J. / Shen, C. / Shillings, A.J. / Spitzfaden, ...Authors: Chan, P.F. / Srikannathasan, V. / Huang, J. / Cui, H. / Fosberry, A.P. / Gu, M. / Hann, M.M. / Hibbs, M. / Homes, P. / Ingraham, K. / Pizzollo, J. / Shen, C. / Shillings, A.J. / Spitzfaden, C.E. / Tanner, R. / Theobald, A.J. / Stavenger, R.A. / Bax, B.D. / Gwynn, M.N.
#1: Journal: Acta Crystallogr F Struct Biol Commun / Year: 2015
Title: Crystallization and initial crystallographic analysis of covalent DNA-cleavage complexes of Staphyloccocus aureus DNA gyrase with QPT-1, moxifloxacin and etoposide.
Authors: Srikannathasan, V. / Wohlkonig, A. / Shillings, A. / Singh, O. / Chan, P.F. / Huang, J. / Gwynn, M.N. / Fosberry, A.P. / Homes, P. / Hibbs, M. / Theobald, A.J. / Spitzfaden, C. / Bax, B.D.
History
DepositionJul 4, 2015Deposition site: RCSB / Processing site: PDBE
Revision 1.0Dec 16, 2015Provider: repository / Type: Initial release
Revision 1.1Jan 10, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / entity / pdbx_entity_nonpoly / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn
Item: _chem_comp.name / _database_2.pdbx_DOI ..._chem_comp.name / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.value / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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
Revision 1.2Nov 13, 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 gyrase subunit A
B: DNA gyrase subunit B,DNA gyrase subunit B
C: DNA gyrase subunit A
D: DNA gyrase subunit B,DNA gyrase subunit B
E: DNA (5'-D(P*GP*AP*GP*CP*GP*TP*AP**GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*C)-3')
G: DNA (5'-D(P*GP*AP*GP*CP*GP*TP*AP*C*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*C)-3')
F: DNA (5'-D(P*GP*AP*GP*CP*GP*TP*AP**GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*C)-3')
O: DNA (5'-D(P*GP*AP*GP*CP*GP*TP*AP*C*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*C)-3')
R: DNA gyrase subunit A
S: DNA gyrase subunit B,DNA gyrase subunit B
T: DNA gyrase subunit A
U: DNA gyrase subunit B,DNA gyrase subunit B
V: DNA (5'-D(P*GP*AP*GP*CP*GP*TP*AP**GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*C)-3')
N: DNA (5'-D(P*GP*AP*GP*CP*GP*TP*AP*C*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*C)-3')
W: DNA (5'-D(P*GP*AP*GP*CP*GP*TP*AP**GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*C)-3')
P: DNA (5'-D(P*GP*AP*GP*CP*GP*TP*AP*C*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*C)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)331,17930
Polymers328,11816
Non-polymers3,06114
Water7,422412
1
A: DNA gyrase subunit A
B: DNA gyrase subunit B,DNA gyrase subunit B
C: DNA gyrase subunit A
D: DNA gyrase subunit B,DNA gyrase subunit B
E: DNA (5'-D(P*GP*AP*GP*CP*GP*TP*AP**GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*C)-3')
G: DNA (5'-D(P*GP*AP*GP*CP*GP*TP*AP*C*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*C)-3')
F: DNA (5'-D(P*GP*AP*GP*CP*GP*TP*AP**GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*C)-3')
O: DNA (5'-D(P*GP*AP*GP*CP*GP*TP*AP*C*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*C)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)165,74117
Polymers164,0598
Non-polymers1,6829
Water1448
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area21370 Å2
ΔGint-142 kcal/mol
Surface area58130 Å2
MethodPISA
2
R: DNA gyrase subunit A
S: DNA gyrase subunit B,DNA gyrase subunit B
T: DNA gyrase subunit A
U: DNA gyrase subunit B,DNA gyrase subunit B
V: DNA (5'-D(P*GP*AP*GP*CP*GP*TP*AP**GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*C)-3')
N: DNA (5'-D(P*GP*AP*GP*CP*GP*TP*AP*C*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*C)-3')
W: DNA (5'-D(P*GP*AP*GP*CP*GP*TP*AP**GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*C)-3')
P: DNA (5'-D(P*GP*AP*GP*CP*GP*TP*AP*C*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*C)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)165,43813
Polymers164,0598
Non-polymers1,3795
Water1448
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area20370 Å2
ΔGint-119 kcal/mol
Surface area57800 Å2
MethodPISA
Unit cell
Length a, b, c (Å)89.782, 170.081, 124.540
Angle α, β, γ (deg.)90.00, 102.27, 90.00
Int Tables number4
Space group name H-MP1211

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Components

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DNA gyrase subunit ... , 2 types, 8 molecules ACRTBDSU

#1: Protein
DNA gyrase subunit A


Mass: 54664.223 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Staphylococcus aureus (bacteria) / Gene: gyrA, SA0006 / Production host: Escherichia coli (E. coli) / References: UniProt: Q99XG5, EC: 5.99.1.3
#2: Protein
DNA gyrase subunit B,DNA gyrase subunit B


Mass: 21274.191 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Staphylococcus aureus (strain N315) (bacteria)
Strain: N315 / Gene: gyrB, SA0005 / Production host: Escherichia coli (E. coli) / References: UniProt: P66937, EC: 5.99.1.3

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DNA chain , 2 types, 8 molecules EFVWGONP

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


Mass: 2451.630 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#4: DNA chain
DNA (5'-D(P*GP*AP*GP*CP*GP*TP*AP*C*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*C)-3')


Mass: 3639.367 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

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Non-polymers , 6 types, 426 molecules

#5: Chemical ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: SO4
#6: Chemical
ChemComp-MN / MANGANESE (II) ION


Mass: 54.938 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mn
#7: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C3H8O3
#8: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#9: Chemical
ChemComp-EVP / (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol -5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside / Etoposide / VP-16


Mass: 588.557 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C29H32O13 / Comment: medication, chemotherapy*YM
#10: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 412 / Source method: isolated from a natural source / Formula: H2O

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Details

Has protein modificationY

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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: 2.84 Å3/Da / Density % sol: 56.62 %
Crystal growTemperature: 293 K / Method: microbatch / pH: 6.2 / Details: 150mM Bis Tris pH6.2, 11% PEG 5000 MME / PH range: 6.2

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.95 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Jan 19, 2011
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.95 Å / Relative weight: 1
ReflectionResolution: 2.8→40 Å / Num. obs: 87189 / % possible obs: 96.6 % / Redundancy: 3 % / Biso Wilson estimate: 74.37 Å2 / Rmerge(I) obs: 0.103 / Net I/σ(I): 10.1
Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique allΧ2% possible all
2.8-2.852.90.39943121.07296.1
2.85-2.92.90.40543751.0697
2.9-2.9630.32943891.13797.9
2.96-3.0230.2944001.10197.8
3.02-3.0830.2743871.14797.7
3.08-3.1530.23643981.1997.7
3.15-3.2330.20943861.18197.7
3.23-3.3230.17444041.16197.4
3.32-3.4230.14943731.13797.1
3.42-3.5330.15343411.39296.6
3.53-3.653.10.1243701.07997.2
3.65-3.830.1243531.28996.8
3.8-3.9730.10643191.22395.8
3.97-4.183.10.08643781.00296.7
4.18-4.443.10.08643751.06596.7
4.44-4.7930.08843701.12596.6
4.79-5.2730.09343711.20596.6
5.27-6.0330.08143630.95996
6.03-7.5830.06442890.90995.1
7.58-4030.0642360.99891.7

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Processing

Software
NameVersionClassification
BUSTER2.11.5refinement
SCALEPACKdata scaling
PDB_EXTRACT3.15data extraction
DENZOdata reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 2XCS

2xcs


Resolution: 2.79→39.35 Å / Cor.coef. Fo:Fc: 0.8897 / Cor.coef. Fo:Fc free: 0.8708 / Cross valid method: THROUGHOUT / σ(F): 0 / SU Rfree Blow DPI: 0.34
RfactorNum. reflection% reflectionSelection details
Rfree0.242 3484 4 %RANDOM
Rwork0.2132 ---
obs0.2143 87157 96.13 %-
Displacement parametersBiso mean: 77.78 Å2
Baniso -1Baniso -2Baniso -3
1--7.0169 Å20 Å2-0.722 Å2
2--24.5222 Å20 Å2
3----17.5053 Å2
Refine analyzeLuzzati coordinate error obs: 0.45 Å
Refinement stepCycle: LAST / Resolution: 2.79→39.35 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms20783 1589 202 412 22986
Refine LS restraints
Refine-IDTypeDev idealNumberRestraint functionWeight
X-RAY DIFFRACTIONt_bond_d0.00823154HARMONIC2
X-RAY DIFFRACTIONt_angle_deg0.9831653HARMONIC2
X-RAY DIFFRACTIONt_dihedral_angle_d8098SINUSOIDAL2
X-RAY DIFFRACTIONt_incorr_chiral_ct
X-RAY DIFFRACTIONt_pseud_angle
X-RAY DIFFRACTIONt_trig_c_planes594HARMONIC2
X-RAY DIFFRACTIONt_gen_planes3212HARMONIC5
X-RAY DIFFRACTIONt_it23154HARMONIC20
X-RAY DIFFRACTIONt_nbd3SEMIHARMONIC5
X-RAY DIFFRACTIONt_omega_torsion1.96
X-RAY DIFFRACTIONt_other_torsion18.12
X-RAY DIFFRACTIONt_improper_torsion
X-RAY DIFFRACTIONt_chiral_improper_torsion3087SEMIHARMONIC5
X-RAY DIFFRACTIONt_sum_occupancies
X-RAY DIFFRACTIONt_utility_distance
X-RAY DIFFRACTIONt_utility_angle
X-RAY DIFFRACTIONt_utility_torsion
X-RAY DIFFRACTIONt_ideal_dist_contact25811SEMIHARMONIC4
LS refinement shellResolution: 2.79→2.86 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.2697 247 4.15 %
Rwork0.2387 5704 -
all0.24 5951 -
obs--96.13 %
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)
11.0699-0.04410.2071.18320.62353.45250.2435-0.6406-0.46540.6905-0.0287-0.21490.33270.2721-0.2149-0.0290.0112-0.0101-0.17570.0912-0.050242.8814-51.409982.4939
21.626-0.597-0.08273.3328-0.21930.6385-0.07870.23660.3077-0.25110.01980.2526-0.059-0.04980.0589-0.3489-0.04240.041-0.21650.02820.21529.2662-26.212852.4395
30.57861.77341.63957.92360.40040.68580.00470.0696-0.104-0.0094-0.05540.1848-0.0331-0.10130.0507-0.2760.0761-0.1107-0.2743-0.0230.571331.00526.086456.7863
45.73950.15461.293.44352.05090.2896-0.094-0.1502-0.0904-0.15780.09020.3358-0.10190.15270.0039-0.08160.03590.0268-0.2582-0.01710.169447.577617.983563.9871
55.28491.7317-3.28651.33151.6416-0.06890.0365-0.33320.09840.4584-0.02880.1029-0.1806-0.4843-0.0077-0.07960.04310.2522-0.12970.15190.276223.5033-44.635579.5754
64.15010.28390.41230.12290.40592.7824-0.07120.7903-0.2304-0.8076-0.20120.4757-0.4702-0.50340.27240.12560.0802-0.1921-0.2289-0.1266-0.091165.5732-52.412337.2554
71.13920.3204-0.51183.25220.25971.2846-0.0407-0.12750.2179-0.0815-0.0089-0.17430.06060.11670.0496-0.28130.06670.0303-0.2566-0.01450.122878.2814-27.721968.6631
8-0.5138-2.43741.07183.3707-1.88651.0061-0.02380.0707-0.207-0.0127-0.1713-0.26530.13280.1310.1951-0.0478-0.03520.1081-0.1670.02290.38479.75294.225764.7767
94.897-1.18110.12414.18380.30811.10320.06990.10270.1878-0.4486-0.0793-0.1811-0.5676-0.2150.00940.015-0.02690.0702-0.2810.00430.117163.749717.652158.8366
106.2681-1.6381-3.22360.83922.62894.9282-0.14460.42350.071-0.36780.1534-0.13160.03750.403-0.00880.1525-0.0430.2057-0.3227-0.05580.167884.7943-46.846442.3415
110.7281.66971.70826.7928-0.36461.9554-0.11780.1212-0.37540.0719-0.06340.48850.3432-0.44660.1812-0.14240.20420.0846-0.3977-0.0025-0.009475.0464-48.481560.4799
121.69383.1422-0.84686.76370.2261.9438-0.1734-0.1361-0.5418-0.41210.1182-0.16180.3893-0.2710.0552-0.3116-0.10820.0253-0.3112-0.02380.31931.0931-47.266360.3007
130.302-0.8993-0.62910.68040.31973.9334-0.1950.3531-0.2586-0.27940.01960.23710.44630.0620.17550.0108-0.11970.0921-0.0658-0.11010.140227.8542-53.241432.679
141.71060.67090.61581.7883-0.27944.0335-0.085-0.162-0.51430.11410.15450.05640.82640.0659-0.06950.11280.17060.1147-0.08620.11320.09575.8627-55.079588.5412
153.9088-1.2949-0.53711.62910.60816.09380.0059-0.63770.63240.9483-0.0252-0.0904-0.5874-0.5180.01930.03650.0008-0.0999-0.3043-0.2264-0.060478.5894-7.124321.2325
162.4631-1.0862-0.07263.46680.4320.8468-0.06950.33150.1467-0.0544-0.0437-0.3858-0.00510.06010.1132-0.319-0.0712-0.0187-0.20610.05620.111992.6145-33.0876-8.1879
172.9882-0.2440.27362.8045-2.8746-0.0224-0.08040.2081-0.0759-0.0125-0.0747-0.07060.16070.22920.1552-0.0583-0.02940.185-0.20080.02470.290290.6271-64.9421-2.5587
185.91121.4574-1.11642.1938-0.93810.6063-0.0693-0.0053-0.0274-0.2660.005-0.19420.55820.01270.0642-0.05850.06140.1527-0.32640.04930.204873.8253-76.68454.0894
193.0115-0.23392.01010.48223.91093.4397-0.0564-0.41160.08820.35820.0978-0.11820.12360.3119-0.0413-0.0006-0.0107-0.4059-0.2323-0.14160.313897.8861-13.649818.199
204.7465-0.5318-1.81252.30340.07562.928-0.16970.53290.3744-0.91110.0865-0.29650.17810.39040.08320.0567-0.00940.1984-0.1950.1526-0.101656.0756-6.9464-24.22
211.85340.11760.29883.2235-0.55071.3367-0.0434-0.1765-0.1170.21850.12750.1724-0.1019-0.1623-0.084-0.23430.07720.1508-0.25520.0275-0.005743.4202-30.81247.6917
221.0346-2.32714.20454.39560.45721.77990.0143-0.03070.0950.1291-0.07530.2076-0.06-0.30270.061-0.1187-0.06340.1471-0.25150.06580.370941.8421-62.69344.4577
232.00570.70530.00344.0716-1.21440.0435-0.04140.0311-0.1473-0.60720.0639-0.05230.5498-0.1981-0.02250.0124-0.05260.0684-0.28150.00360.253157.6877-76.3147-1.2055
244.3308-0.02450.74273.1657-1.83090.5534-0.04450.43150.0902-0.2541-0.07180.319-0.1348-0.31020.11630.0374-0.0246-0.0779-0.16350.11920.091837.0076-12.4869-19.0623
251.755-2.5633-0.99616.79320.15082.2188-0.17420.04560.51990.44830.1585-0.2576-0.24170.17030.0157-0.20520.09620.1594-0.3794-0.03730.157346.3367-10.1601-0.8747
263.17233.85120.81069.6289-1.42152.3093-0.2420.14010.6944-0.32050.3079-0.1779-0.14130.2619-0.0659-0.3682-0.088-0.0287-0.32150.07520.512290.395-11.5157-1.0831
27-0.0029-0.9718-0.00642.0321-3.33111.9356-0.06340.25250.235-0.2985-0.0498-0.1056-0.31950.05680.1132-0.0032-0.2473-0.0563-0.03330.25650.190993.8425-7.5619-28.9933
28-0.06372.70780.35722.63962.13315.7042-0.0327-0.54830.48350.43220.0518-0.1766-0.25380.1046-0.01910.27970.2915-0.0236-0.0507-0.2356-0.13145.8131-3.291726.9277
294.58970.3065-6.149510.77531.32286.2929-0.09150.0834-0.01530.02440.1428-0.02340.19580.0524-0.0513-0.3550.11670.04980.3569-0.09750.33853.1093-48.751459.6448
301.99611.90814.538910.5842-1.69716.1697-0.04810.17250.15180.27410.00540.0527-0.1876-0.05320.0427-0.28010.0836-0.09040.1118-0.01980.4368.4633-10.0145-1.8648
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1{ B|417 - B|608 B|1001 - B|1006 }
2X-RAY DIFFRACTION2{ A|29 - A|244 A|328 - A|369 A|461 - A|490 }
3X-RAY DIFFRACTION3{ A|370 - A|379 A|445 - A|460 }
4X-RAY DIFFRACTION4{ A|380 - A|444 }
5X-RAY DIFFRACTION5{ A|10 - A|28 B|609 - B|636 }
6X-RAY DIFFRACTION6{ D|417 - D|608 D|1001 - D|1005 }
7X-RAY DIFFRACTION7{ C|29 - C|244 C|328 - C|369 C|461 - C|490 }
8X-RAY DIFFRACTION8{ C|370 - C|379 C|445 - C|460 }
9X-RAY DIFFRACTION9{ C|380 - C|444 }
10X-RAY DIFFRACTION10{ C|11 - C|28 D|609 - D|636 }
11X-RAY DIFFRACTION11{ E|1 - E|8 O|2013 - O|2019 }
12X-RAY DIFFRACTION12{ G|2013 - G|2019 F|1 - F|8 }
13X-RAY DIFFRACTION13{ A|245 - A|327 }
14X-RAY DIFFRACTION14{ C|245 - C|327 }
15X-RAY DIFFRACTION15{ S|417 - S|608 S|1005 - S|1005 }
16X-RAY DIFFRACTION16{ R|29 - R|244 R|328 - R|369 R|461 - R|490 }
17X-RAY DIFFRACTION17{ R|370 - R|379 R|445 - R|460 }
18X-RAY DIFFRACTION18{ R|380 - R|444 }
19X-RAY DIFFRACTION19{ R|10 - R|28 S|609 - S|636 }
20X-RAY DIFFRACTION20{ U|417 - U|608 U|1001 - U|1005 }
21X-RAY DIFFRACTION21{ T|29 - T|244 T|328 - T|369 T|461 - T|490 }
22X-RAY DIFFRACTION22{ T|370 - T|379 T|445 - T|460 }
23X-RAY DIFFRACTION23{ T|380 - T|444 }
24X-RAY DIFFRACTION24{ T|10 - T|28 U|609 - U|636 }
25X-RAY DIFFRACTION25{ V|1 - V|8 W|2013 - W|2019 }
26X-RAY DIFFRACTION26{ N|2013 - N|2019 W|1 - W|8 }
27X-RAY DIFFRACTION27{ R|245 - R|327 }
28X-RAY DIFFRACTION28{ T|245 - T|327 }
29X-RAY DIFFRACTION29{ E|2009 - E|2012 F|2009 - F|2012 I|1 I|21 }
30X-RAY DIFFRACTION30{ N|2009 - N|2012 P|2009 - P|2012 I|201 I|221 }

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