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- PDB-6fqm: 3.06A COMPLEX OF S.AUREUS GYRASE with imidazopyrazinone T1 AND DNA -

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Basic information

Entry
Database: PDB / ID: 6fqm
Title3.06A COMPLEX OF S.AUREUS GYRASE with imidazopyrazinone T1 AND DNA
Components
  • (DNA gyrase subunit ...) x 3
  • DNA (5'-D(*GP*AP*GP*AP*GP*TP*AP*T*GP*GP*CP*CP*AP*TP*AP*CP*TP*CP*T)-3')
KeywordsISOMERASE / TYPE IIA TOPOISOMERASE / ANTIBACTERIAL / INHIBITOR
Function / homology
Function and homology information


DNA negative supercoiling activity / DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) 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
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 / Topoisomerase (Topo) IIA-type catalytic domain profile. / DNA gyrase subunit B, TOPRIM domain / DNA gyrase, subunit B / DNA topoisomerase, type IIA, subunit B / DNA topoisomerase, type IIA, alpha-helical domain superfamily / DNA topoisomerase, type IIA, domain A ...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 / Topoisomerase (Topo) IIA-type catalytic domain profile. / DNA gyrase subunit B, TOPRIM domain / DNA gyrase, subunit B / DNA topoisomerase, type IIA, subunit B / 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 gyrase B subunit, C-terminal / DNA gyrase B subunit, carboxyl terminus / 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
Similarity search - Domain/homology
Chem-E32 / : / DNA / DNA (> 10) / DNA gyrase subunit B / DNA gyrase subunit A
Similarity search - Component
Biological speciesStaphylococcus aureus subsp. aureus N315 (bacteria)
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / FOURIER SYNTHESIS / Resolution: 3.06 Å
AuthorsBax, B.D. / Germe, T. / Basque, E. / Maxwell, A.
Funding support1items
OrganizationGrant numberCountry
Innovative Medicines Initiative Joint Undertaking115583
CitationJournal: Nucleic Acids Res. / Year: 2018
Title: A new class of antibacterials, the imidazopyrazinones, reveal structural transitions involved in DNA gyrase poisoning and mechanisms of resistance.
Authors: Germe, T. / Voros, J. / Jeannot, F. / Taillier, T. / Stavenger, R.A. / Bacque, E. / Maxwell, A. / Bax, B.D.
History
DepositionFeb 14, 2018Deposition site: PDBE / Processing site: PDBE
Revision 1.0Apr 4, 2018Provider: repository / Type: Initial release
Revision 1.1May 16, 2018Group: Data collection / Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.2Jan 17, 2024Group: 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 / struct_conn_type / struct_ncs_dom_lim
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_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 / _struct_conn_type.id / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
B: DNA gyrase subunit B
A: DNA gyrase subunit A
D: DNA gyrase subunit B
C: DNA gyrase subunit A
E: DNA (5'-D(*GP*AP*GP*AP*GP*TP*AP*T*GP*GP*CP*CP*AP*TP*AP*CP*TP*CP*T)-3')
F: DNA (5'-D(*GP*AP*GP*AP*GP*TP*AP*T*GP*GP*CP*CP*AP*TP*AP*CP*TP*CP*T)-3')
b: DNA gyrase subunit B
a: DNA gyrase subunit A
d: DNA gyrase subunit B
c: DNA gyrase subunit A
e: DNA (5'-D(*GP*AP*GP*AP*GP*TP*AP*T*GP*GP*CP*CP*AP*TP*AP*CP*TP*CP*T)-3')
f: DNA (5'-D(*GP*AP*GP*AP*GP*TP*AP*T*GP*GP*CP*CP*AP*TP*AP*CP*TP*CP*T)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)339,56225
Polymers337,09412
Non-polymers2,46813
Water99155
1
B: DNA gyrase subunit B
A: DNA gyrase subunit A
D: DNA gyrase subunit B
C: DNA gyrase subunit A
E: DNA (5'-D(*GP*AP*GP*AP*GP*TP*AP*T*GP*GP*CP*CP*AP*TP*AP*CP*TP*CP*T)-3')
F: DNA (5'-D(*GP*AP*GP*AP*GP*TP*AP*T*GP*GP*CP*CP*AP*TP*AP*CP*TP*CP*T)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)169,89313
Polymers168,6136
Non-polymers1,2807
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area19090 Å2
ΔGint-129 kcal/mol
Surface area56840 Å2
MethodPISA
2
b: DNA gyrase subunit B
a: DNA gyrase subunit A
d: DNA gyrase subunit B
c: DNA gyrase subunit A
e: DNA (5'-D(*GP*AP*GP*AP*GP*TP*AP*T*GP*GP*CP*CP*AP*TP*AP*CP*TP*CP*T)-3')
f: DNA (5'-D(*GP*AP*GP*AP*GP*TP*AP*T*GP*GP*CP*CP*AP*TP*AP*CP*TP*CP*T)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)169,67012
Polymers168,4826
Non-polymers1,1886
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area18410 Å2
ΔGint-142 kcal/mol
Surface area56270 Å2
MethodPISA
Unit cell
Length a, b, c (Å)88.340, 171.710, 124.870
Angle α, β, γ (deg.)90.00, 102.86, 90.00
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11B
21D
12B
22b
13B
23d
14A
24C
15A
25a
16A
26c
17D
27b
18D
28d
19C
29a
110C
210c
111E
211F
112E
212e
113E
213f
114F
214e
115F
215f
116b
216d
117a
217c
118e
218f

NCS domain segments:

Component-ID: 0 / Refine code: 0

Dom-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11GLUGLUASNASNBA428 - 63619 - 193
21GLUGLUASNASNDC427 - 63619 - 194
12SERSERVALVALBA422 - 63813 - 195
22SERSERVALVALbG423 - 63814 - 195
13ASPASPVALVALBA420 - 63811 - 195
23ASPASPVALVALdI420 - 63811 - 195
14ASNASNGLNGLNAB10 - 4899 - 488
24ASNASNGLNGLNCD10 - 4899 - 488
15ASNASNLEULEUAB10 - 4909 - 489
25ASNASNLEULEUaH10 - 4909 - 489
16ASNASNLEULEUAB10 - 4909 - 489
26ASNASNLEULEUcJ10 - 4909 - 489
17GLUGLUASNASNDC427 - 63619 - 194
27GLUGLUASNASNbG428 - 63619 - 193
18GLUGLUALAALADC427 - 63719 - 195
28GLUGLUALAALAdI428 - 63719 - 194
19ASNASNLEULEUCD10 - 4909 - 489
29ASNASNLEULEUaH10 - 4909 - 489
110ASNASNLEULEUCD10 - 4909 - 489
210ASNASNLEULEUcJ10 - 4909 - 489
111DGDGDCDCEE-8 - 101 - 18
211DGDGDCDCFF-8 - 101 - 18
112DGDGDTDTEE-8 - 111 - 19
212DGDGDTDTeK-8 - 111 - 19
113DGDGDCDCEE-8 - 101 - 18
213DGDGDCDCfL-8 - 101 - 18
114DGDGDCDCFF-8 - 101 - 18
214DGDGDCDCeK-8 - 101 - 18
115DGDGDTDTFF-8 - 121 - 20
215DGDGDTDTfL-8 - 121 - 20
116ALAALATYRTYRbG419 - 63910 - 196
216ALAALATYRTYRdI419 - 63910 - 196
117ASNASNLEULEUaH10 - 4909 - 489
217ASNASNLEULEUcJ10 - 4909 - 489
118DGDGDCDCeK-8 - 101 - 18
218DGDGDCDCfL-8 - 101 - 18

NCS ensembles :
ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18

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Components

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DNA gyrase subunit ... , 3 types, 8 molecules BbdACacD

#1: Protein DNA gyrase subunit B /


Mass: 22474.494 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Staphylococcus aureus subsp. aureus N315 (bacteria)
Gene: gyrB, SA0005 / Production host: Escherichia coli (E. coli) / References: UniProt: P66937, EC: 5.99.1.3
#2: Protein
DNA gyrase subunit A /


Mass: 55617.293 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Staphylococcus aureus subsp. aureus N315 (bacteria)
Gene: gyrA, SA0006 / Production host: Escherichia coli (E. coli) / References: UniProt: Q99XG5, EC: 5.99.1.3
#3: Protein DNA gyrase subunit B /


Mass: 22605.689 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Staphylococcus aureus subsp. aureus N315 (bacteria)
Gene: gyrB, SA0005 / Production host: Escherichia coli (E. coli) / References: UniProt: P66937, EC: 5.99.1.3

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DNA chain , 1 types, 4 molecules EFef

#4: DNA chain
DNA (5'-D(*GP*AP*GP*AP*GP*TP*AP*T*GP*GP*CP*CP*AP*TP*AP*CP*TP*CP*T)-3')


Mass: 6148.989 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

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Non-polymers , 5 types, 68 molecules

#5: Chemical
ChemComp-MN / MANGANESE (II) ION


Mass: 54.938 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mn
#6: Chemical ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: SO4
#7: Chemical
ChemComp-E32 / 7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one


Mass: 327.356 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C17H18FN5O / Feature type: SUBJECT OF INVESTIGATION
#8: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C3H8O3
#9: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 55 / 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: 2.74 Å3/Da / Density % sol: 55.09 %
Crystal growTemperature: 293 K / Method: microbatch / pH: 6.2 / Details: 8% PEG 5000 MME, 90 mM bis-tris pH 6.2

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.97625 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Oct 9, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97625 Å / Relative weight: 1
ReflectionResolution: 3.06→60 Å / Num. obs: 67466 / % possible obs: 98.6 % / Redundancy: 3.4 % / CC1/2: 0.994 / Net I/σ(I): 8.3
Reflection shellResolution: 3.06→3.14 Å / Redundancy: 3.4 % / Mean I/σ(I) obs: 1.6 / Num. unique obs: 4994 / CC1/2: 0.654 / % possible all: 99.9

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Processing

Software
NameVersionClassification
REFMAC5.8.0189refinement
XDSdata reduction
Aimlessdata scaling
PHENIXphasing
RefinementMethod to determine structure: FOURIER SYNTHESIS
Starting model: 5CDQ

5cdq


Resolution: 3.06→59.9 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.932 / SU B: 49.398 / SU ML: 0.411 / Cross valid method: THROUGHOUT / ESU R Free: 0.421 / Details: Reface with tbs
RfactorNum. reflection% reflectionSelection details
Rfree0.2344 3323 4.9 %RANDOM
Rwork0.19481 ---
obs0.19678 64115 98.63 %-
Solvent computationIon probe radii: 0.9 Å / Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å
Displacement parametersBiso mean: 97.244 Å2
Baniso -1Baniso -2Baniso -3
1-0.46 Å20 Å22.86 Å2
2---8.04 Å20 Å2
3---5.68 Å2
Refinement stepCycle: 1 / Resolution: 3.06→59.9 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms19206 1558 164 55 20983
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0130.01921541
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg1.6911.91329510
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg4.04852521
X-RAY DIFFRACTIONr_dihedral_angle_2_deg35.26723.743879
X-RAY DIFFRACTIONr_dihedral_angle_3_deg17.328153275
X-RAY DIFFRACTIONr_dihedral_angle_4_deg18.58815184
X-RAY DIFFRACTIONr_chiral_restr0.1440.23368
X-RAY DIFFRACTIONr_gen_planes_refined0.0090.02115686
X-RAY DIFFRACTIONr_gen_planes_other
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it4.6827.33710144
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it7.40810.97812645
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it5.4627.11111397
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other
X-RAY DIFFRACTIONr_long_range_B_refined14.41387911
X-RAY DIFFRACTIONr_long_range_B_other
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-IDDom-IDAuth asym-IDNumberRms dev position (Å)
11B75000.14
12D75000.14
21B78860.14
22b78860.14
31B73560.18
32d73560.18
41A293240.1
42C293240.1
51A289620.1
52a289620.1
61A288560.12
62c288560.12
71D75320.14
72b75320.14
81D69340.16
82d69340.16
91C290520.09
92a290520.09
101C291480.11
102c291480.11
111E27140.1
112F27140.1
121E29400.08
122e29400.08
131E27420.08
132f27420.08
141F26940.1
142e26940.1
151F28840.1
152f28840.1
161b73800.17
162d73800.17
171a285840.11
172c285840.11
181e27180.07
182f27180.07
LS refinement shellResolution: 3.06→3.139 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.375 251 -
Rwork0.355 4725 -
obs--99.92 %
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)
13.03450.33930.88634.5644-0.97861.80450.3363-0.5214-0.42230.4401-0.18710.1648-0.06520.1219-0.14920.309-0.08420.13840.30090.14570.23335.9195-53.312182.335
22.00290.3072-0.20452.73390.00661.3973-0.30010.27610.242-0.27310.26970.31440.0191-0.02180.03040.1418-0.09240.0830.13290.09150.461728.1306-25.47452.5682
37.66781.7097-1.63823.8761-1.19550.59020.002-0.0217-0.0837-0.04210.04610.6789-0.0471-0.0252-0.04810.19680.0716-0.02350.0613-0.00970.496829.61637.270956.7941
45.5662-0.06830.00593.22221.20650.6304-0.0728-0.10430.2092-0.11480.05380.3651-0.25980.0450.0190.30860.0310.06470.1332-0.03640.370346.393819.269163.9731
50.15880.1098-0.25744.1982-3.23294.28120.0005-0.22050.13840.49810.27020.7248-0.5055-0.1826-0.27070.37060.10020.25220.52560.00610.673922.1084-43.030880.3912
64.2399-0.65481.5963.89431.61984.16810.24520.3854-0.4433-1.1438-0.1188-0.15730.0526-0.1968-0.12640.4887-0.01930.10890.2061-0.1330.143666.0741-54.623939.2894
71.09280.07730.28411.74570.31381.7972-0.0735-0.13030.1059-0.1002-0.0244-0.2573-0.0922-0.12490.09790.10860.04350.06130.05820.01430.34475.5532-28.117869.2674
86.1835-1.4955-0.97444.29140.14710.2375-0.1033-0.5304-0.2502-0.20440.1771-0.2569-0.10660.0978-0.07380.2856-0.05650.08240.08660.07180.43278.13414.697765.5599
94.2677-1.25531.10281.8612-1.61462.3686-0.2023-0.1394-0.0047-0.06350.0381-0.084-0.14770.00980.16420.339-0.03130.09820.0111-0.02510.267762.744218.592259.1886
106.5271-1.51870.55651.22231.925.8380.19610.30050.2302-0.27120.0291-0.3530.01630.1718-0.22520.3754-0.03150.3350.1391-0.06870.337781.5142-46.573743.4075
110.99941.924-0.08866.0131-0.13671.2754-0.23750.1681-0.27070.30760.1676-0.17570.1031-0.33770.06990.3807-0.01810.20650.2223-0.02010.448172.0386-48.645560.8845
120.8494-1.14020.20954.5597-0.42360.4451-0.36150.0727-0.3185-0.29860.23150.2190.04940.17910.130.3947-0.11410.18490.32790.0270.604929.7364-45.740860.8619
132.0364-0.30441.60073.92110.50281.4472-0.11840.3894-0.1507-0.16390.06680.43510.03050.29550.05160.6585-0.28630.22570.3985-0.06270.319326.7398-52.590832.8654
142.60470.0609-0.91563.2313-1.51991.6573-0.2732-0.1742-0.0659-0.06640.0327-0.27650.6441-0.02390.24050.4993-0.01640.03440.14770.07220.182973.1371-55.291788.8812
153.3979-0.03940.41924.4349-0.08461.5580.0343-0.51610.51780.46750.1487-0.2175-0.0813-0.4354-0.18290.36080.027-0.04580.2071-0.10370.326882.7876-4.837920.9465
162.16250.22-0.2822.6590.45920.749-0.40580.45290.0854-0.26690.35970.2021-0.04540.08260.04620.1344-0.142-0.09240.2027-0.00960.308391.1848-33.8931-7.6694
177.31652.772-2.20341.9964-1.884850.1847-0.1993-0.52730.3557-0.0953-0.3229-0.21770.2174-0.08940.17830.01930.04850.12140.00320.330788.9274-66.0686-2.3138
185.66840.5788-0.40652.3497-2.11746.2202-0.274-0.1657-0.13830.06150.0921-0.13880.2570.00710.1820.21630.02050.07910.0125-0.01230.374971.8657-77.91113.9312
192.3949-1.525-0.70833.20653.91435.8242-0.0096-0.43850.07340.39960.1647-0.26720.3239-0.1138-0.1550.41120.0231-0.21980.1577-0.16080.411596.7859-15.189519.0424
203.3345-1.8165-1.76113.71040.06691.38090.0873-0.0090.5385-0.86190.0406-0.23360.01340.1684-0.1280.641-0.1286-0.14740.30170.26450.385652.053-3.0508-21.1385
212.46710.67360.03642.3292-0.72311.5673-0.1807-0.3253-0.1141-0.10490.07830.20060.09350.05440.10230.12960.0972-0.03030.1120.00920.395442.963-30.29658.5312
227.5412-6.6622-0.58187.6941.590.6943-0.1105-0.4851-0.0393-0.4850.0610.23-0.3223-0.18570.04950.34210.0314-0.09410.159-0.02970.528940.3475-62.92485.0652
234.7046-0.3008-0.65551.14580.32593.278-0.2198-0.157-0.1181-0.18110.07950.32110.2153-0.14730.14040.2913-0.0247-0.01120.02090.01410.495955.6684-76.9593-1.1878
242.3122-1.2601-1.87354.5155-2.52285.1866-0.2120.15950.0817-0.48710.41680.42760.4642-0.3795-0.20480.3524-0.186-0.33690.26270.13620.528336.9146-12.414-17.5643
251.58361.85240.32774.8740.00440.1322-0.32470.35470.44320.33270.19080.3957-0.12810.15370.13380.50150.0419-0.22820.39280.07480.683646.754-9.8424-0.2293
261.1672-1.9607-1.32476.2391-0.37484.1768-0.04550.0740.1979-0.19730.0184-0.23050.0339-0.19910.02710.2018-0.0831-0.1820.25090.00910.636789.1539-13.0316-0.4007
271.1596-1.3024-0.49644.15911.31391.0601-0.2061-0.07050.2064-0.795-0.1166-0.0349-0.4772-0.09060.32260.9088-0.2343-0.40740.49040.23890.526293.2613-8.3127-27.8855
284.32080.3173-0.63935.58771.68510.85290.0103-0.50910.29620.4773-0.11770.17-0.19980.14940.10730.81570.0485-0.16540.3818-0.16850.445545.9643-2.68227.156
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1B460 - 608
2X-RAY DIFFRACTION2A29 - 244
3X-RAY DIFFRACTION2A328 - 369
4X-RAY DIFFRACTION2A461 - 490
5X-RAY DIFFRACTION3A370 - 379
6X-RAY DIFFRACTION3A445 - 460
7X-RAY DIFFRACTION4A380 - 444
8X-RAY DIFFRACTION5A9 - 28
9X-RAY DIFFRACTION5B609 - 638
10X-RAY DIFFRACTION6D460 - 608
11X-RAY DIFFRACTION7C29 - 244
12X-RAY DIFFRACTION7C328 - 369
13X-RAY DIFFRACTION7C461 - 490
14X-RAY DIFFRACTION8C370 - 379
15X-RAY DIFFRACTION8C445 - 460
16X-RAY DIFFRACTION9C380 - 444
17X-RAY DIFFRACTION10C14 - 28
18X-RAY DIFFRACTION10D609 - 639
19X-RAY DIFFRACTION11E-8 - -1
20X-RAY DIFFRACTION11F5 - 11
21X-RAY DIFFRACTION12E5 - 11
22X-RAY DIFFRACTION12F-7 - -1
23X-RAY DIFFRACTION13A245 - 327
24X-RAY DIFFRACTION14C245 - 327
25X-RAY DIFFRACTION15b460 - 608
26X-RAY DIFFRACTION16a29 - 244
27X-RAY DIFFRACTION16a328 - 369
28X-RAY DIFFRACTION16a461 - 490
29X-RAY DIFFRACTION17a370 - 379
30X-RAY DIFFRACTION17a445 - 460
31X-RAY DIFFRACTION18a380 - 444
32X-RAY DIFFRACTION19a9 - 28
33X-RAY DIFFRACTION19b609 - 638
34X-RAY DIFFRACTION20d460 - 608
35X-RAY DIFFRACTION21c29 - 244
36X-RAY DIFFRACTION21c328 - 369
37X-RAY DIFFRACTION21c461 - 490
38X-RAY DIFFRACTION22c370 - 379
39X-RAY DIFFRACTION22c445 - 460
40X-RAY DIFFRACTION23c380 - 444
41X-RAY DIFFRACTION24c14 - 28
42X-RAY DIFFRACTION24d609 - 638
43X-RAY DIFFRACTION25e-8 - -1
44X-RAY DIFFRACTION25f5 - 11
45X-RAY DIFFRACTION26e5 - 11
46X-RAY DIFFRACTION26f-7 - -1
47X-RAY DIFFRACTION27a245 - 327
48X-RAY DIFFRACTION28c245 - 327

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