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- PDB-6qnw: Influenza A Polymerase Heterotrimer Human H3N2 Northern Territory 1968 -

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Basic information

Entry
Database: PDB / ID: 6qnw
TitleInfluenza A Polymerase Heterotrimer Human H3N2 Northern Territory 1968
Components
  • Polymerase acidic protein
  • Polymerase basic protein 2
  • RNA-directed RNA polymerase catalytic subunit
KeywordsRNA BINDING PROTEIN / Influenza A / RNA polymerase / Influenza polymerase / Influenza dimer / RDRP
Function / homology
Function and homology information


viral transcription / symbiont-mediated suppression of host mRNA transcription via inhibition of RNA polymerase II activity / host cell mitochondrion / 7-methylguanosine mRNA capping / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of MAVS activity / cap snatching / virion component / endonuclease activity / host cell cytoplasm / Hydrolases; Acting on ester bonds ...viral transcription / symbiont-mediated suppression of host mRNA transcription via inhibition of RNA polymerase II activity / host cell mitochondrion / 7-methylguanosine mRNA capping / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of MAVS activity / cap snatching / virion component / endonuclease activity / host cell cytoplasm / Hydrolases; Acting on ester bonds / RNA-directed RNA polymerase / viral RNA genome replication / virus-mediated perturbation of host defense response / RNA-dependent RNA polymerase activity / DNA-templated transcription / nucleotide binding / host cell nucleus / RNA binding / metal ion binding
Similarity search - Function
Influenza RNA-dependent RNA polymerase subunit PB2 / PB2, C-terminal / Influenza RNA-dependent RNA polymerase subunit PB1 / Influenza RNA-dependent RNA polymerase subunit PB1 / : / : / : / : / : / Influenza RNA polymerase PB2 N-terminal region ...Influenza RNA-dependent RNA polymerase subunit PB2 / PB2, C-terminal / Influenza RNA-dependent RNA polymerase subunit PB1 / Influenza RNA-dependent RNA polymerase subunit PB1 / : / : / : / : / : / Influenza RNA polymerase PB2 N-terminal region / Influenza RNA polymerase PB2 second domain / Influenza RNA polymerase PB2 middle domain / Influenza RNA polymerase PB2 6th domain / Influenza RNA polymerase PB2 C-terminal domain / : / Influenza RNA polymerase PB2 CAP binding domain / : / Influenza RNA polymerase PB2 helical domain / Polymerase acidic protein / Influenza RNA-dependent RNA polymerase subunit PA / Influenza RNA-dependent RNA polymerase subunit PA, endonuclease domain / Influenza RNA-dependent RNA polymerase subunit PA / RNA-directed RNA polymerase, negative-strand RNA virus / RdRp of negative ssRNA viruses with segmented genomes catalytic domain profile.
Similarity search - Domain/homology
Polymerase basic protein 2 / RNA-directed RNA polymerase catalytic subunit / Polymerase acidic protein
Similarity search - Component
Biological speciesInfluenza A virus
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.31 Å
AuthorsKeown, J.R. / Fan, H. / Grimes, J.M.
Funding support United Kingdom, 3items
OrganizationGrant numberCountry
Wellcome Trust200835/Z/16/Z United Kingdom
Medical Research Council (United Kingdom)MR/R009945/1 United Kingdom
Medical Research Council (United Kingdom)MR/K000241/1 United Kingdom
CitationJournal: Nature / Year: 2019
Title: Structures of influenza A virus RNA polymerase offer insight into viral genome replication.
Authors: Haitian Fan / Alexander P Walker / Loïc Carrique / Jeremy R Keown / Itziar Serna Martin / Dimple Karia / Jane Sharps / Narin Hengrung / Els Pardon / Jan Steyaert / Jonathan M Grimes / Ervin Fodor /
Abstract: Influenza A viruses are responsible for seasonal epidemics, and pandemics can arise from the transmission of novel zoonotic influenza A viruses to humans. Influenza A viruses contain a segmented ...Influenza A viruses are responsible for seasonal epidemics, and pandemics can arise from the transmission of novel zoonotic influenza A viruses to humans. Influenza A viruses contain a segmented negative-sense RNA genome, which is transcribed and replicated by the viral-RNA-dependent RNA polymerase (FluPol) composed of PB1, PB2 and PA subunits. Although the high-resolution crystal structure of FluPol of bat influenza A virus has previously been reported, there are no complete structures available for human and avian FluPol. Furthermore, the molecular mechanisms of genomic viral RNA (vRNA) replication-which proceeds through a complementary RNA (cRNA) replicative intermediate, and requires oligomerization of the polymerase-remain largely unknown. Here, using crystallography and cryo-electron microscopy, we determine the structures of FluPol from human influenza A/NT/60/1968 (H3N2) and avian influenza A/duck/Fujian/01/2002 (H5N1) viruses at a resolution of 3.0-4.3 Å, in the presence or absence of a cRNA or vRNA template. In solution, FluPol forms dimers of heterotrimers through the C-terminal domain of the PA subunit, the thumb subdomain of PB1 and the N1 subdomain of PB2. The cryo-electron microscopy structure of monomeric FluPol bound to the cRNA template reveals a binding site for the 3' cRNA at the dimer interface. We use a combination of cell-based and in vitro assays to show that the interface of the FluPol dimer is required for vRNA synthesis during replication of the viral genome. We also show that a nanobody (a single-domain antibody) that interferes with FluPol dimerization inhibits the synthesis of vRNA and, consequently, inhibits virus replication in infected cells. Our study provides high-resolution structures of medically relevant FluPol, as well as insights into the replication mechanisms of the viral RNA genome. In addition, our work identifies sites in FluPol that could be targeted in the development of antiviral drugs.
History
DepositionFeb 12, 2019Deposition site: PDBE / Processing site: PDBE
Revision 1.0Sep 4, 2019Provider: repository / Type: Initial release
Revision 1.1Sep 11, 2019Group: Data collection / Derived calculations
Category: pdbx_struct_assembly / pdbx_struct_assembly_gen / pdbx_struct_assembly_prop
Revision 1.2Sep 18, 2019Group: Data collection / Database references / Category: citation / citation_author / Item: _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.3Sep 25, 2019Group: Data collection / Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.4Jan 24, 2024Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / software / struct_ncs_dom_lim
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _software.name / _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
A: Polymerase acidic protein
B: RNA-directed RNA polymerase catalytic subunit
C: Polymerase basic protein 2
D: Polymerase acidic protein
E: RNA-directed RNA polymerase catalytic subunit
F: Polymerase basic protein 2
G: Polymerase acidic protein
H: RNA-directed RNA polymerase catalytic subunit
I: Polymerase basic protein 2
J: Polymerase acidic protein
K: RNA-directed RNA polymerase catalytic subunit
L: Polymerase basic protein 2


Theoretical massNumber of molelcules
Total (without water)1,026,33312
Polymers1,026,33312
Non-polymers00
Water00
1
A: Polymerase acidic protein
B: RNA-directed RNA polymerase catalytic subunit
C: Polymerase basic protein 2


Theoretical massNumber of molelcules
Total (without water)256,5833
Polymers256,5833
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area34700 Å2
ΔGint-199 kcal/mol
Surface area89680 Å2
MethodPISA
2
D: Polymerase acidic protein
E: RNA-directed RNA polymerase catalytic subunit
F: Polymerase basic protein 2


Theoretical massNumber of molelcules
Total (without water)256,5833
Polymers256,5833
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area32760 Å2
ΔGint-194 kcal/mol
Surface area89870 Å2
MethodPISA
3
G: Polymerase acidic protein
H: RNA-directed RNA polymerase catalytic subunit
I: Polymerase basic protein 2


Theoretical massNumber of molelcules
Total (without water)256,5833
Polymers256,5833
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area35010 Å2
ΔGint-197 kcal/mol
Surface area89420 Å2
MethodPISA
4
J: Polymerase acidic protein
K: RNA-directed RNA polymerase catalytic subunit
L: Polymerase basic protein 2


Theoretical massNumber of molelcules
Total (without water)256,5833
Polymers256,5833
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area34190 Å2
ΔGint-194 kcal/mol
Surface area89840 Å2
MethodPISA
Unit cell
Length a, b, c (Å)336.480, 191.895, 235.735
Angle α, β, γ (deg.)90.000, 91.502, 90.000
Int Tables number5
Space group name H-MC121
Space group name HallC2y
Symmetry operation#1: x,y,z
#2: -x,y,-z
#3: x+1/2,y+1/2,z
#4: -x+1/2,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
41
12
22
32
42
13
23
33
43

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
111METMETVALVAL(chain 'A' and (resid 1 through 64 or resid 73...AA1 - 631 - 63
121LYSLYSGLUGLU(chain 'A' and (resid 1 through 64 or resid 73...AA73 - 37273 - 372
131PROPROSERSER(chain 'A' and (resid 1 through 64 or resid 73...AA376 - 388376 - 388
141ASPASPLEULEU(chain 'A' and (resid 1 through 64 or resid 73...AA396 - 549396 - 549
151GLNGLNTHRTHR(chain 'A' and (resid 1 through 64 or resid 73...AA556 - 618556 - 618
161SERSERHISHIS(chain 'A' and (resid 1 through 64 or resid 73...AA632 - 713632 - 713
211METMETVALVAL(chain 'D' and (resid 1 through 64 or resid 73...DD1 - 631 - 63
221LYSLYSGLUGLU(chain 'D' and (resid 1 through 64 or resid 73...DD73 - 37273 - 372
231PROPROSERSER(chain 'D' and (resid 1 through 64 or resid 73...DD376 - 388376 - 388
241ASPASPLEULEU(chain 'D' and (resid 1 through 64 or resid 73...DD396 - 549396 - 549
251GLNGLNTHRTHR(chain 'D' and (resid 1 through 64 or resid 73...DD556 - 618556 - 618
261SERSERHISHIS(chain 'D' and (resid 1 through 64 or resid 73...DD632 - 713632 - 713
311METMETVALVAL(chain 'G' and (resid 1 through 64 or resid 73...GG1 - 631 - 63
321LYSLYSGLUGLU(chain 'G' and (resid 1 through 64 or resid 73...GG73 - 37273 - 372
331PROPROSERSER(chain 'G' and (resid 1 through 64 or resid 73...GG376 - 388376 - 388
341ASPASPLEULEU(chain 'G' and (resid 1 through 64 or resid 73...GG396 - 549396 - 549
351GLNGLNTHRTHR(chain 'G' and (resid 1 through 64 or resid 73...GG556 - 618556 - 618
361SERSERHISHIS(chain 'G' and (resid 1 through 64 or resid 73...GG632 - 713632 - 713
411METMETVALVAL(chain 'J' and (resid 1 through 64 or resid 73...JJ1 - 631 - 63
421LYSLYSGLUGLU(chain 'J' and (resid 1 through 64 or resid 73...JJ73 - 37273 - 372
431PROPROSERSER(chain 'J' and (resid 1 through 64 or resid 73...JJ376 - 388376 - 388
441ASPASPLEULEU(chain 'J' and (resid 1 through 64 or resid 73...JJ396 - 549396 - 549
451GLNGLNTHRTHR(chain 'J' and (resid 1 through 64 or resid 73...JJ556 - 618556 - 618
461SERSERHISHIS(chain 'J' and (resid 1 through 64 or resid 73...JJ632 - 713632 - 713
112METMETPROPRO(chain 'B' and (resid 1 through 30 or resid 36...BB1 - 291 - 29
122THRTHRILEILE(chain 'B' and (resid 1 through 30 or resid 36...BB36 - 18136 - 181
132ASNASNLEULEU(chain 'B' and (resid 1 through 30 or resid 36...BB213 - 222213 - 222
142PROPROPHEPHE(chain 'B' and (resid 1 through 30 or resid 36...BB244 - 631244 - 631
152METMETHISHIS(chain 'B' and (resid 1 through 30 or resid 36...BB655 - 664655 - 664
162GLUGLUARGARG(chain 'B' and (resid 1 through 30 or resid 36...BB684 - 755684 - 755
212METMETPROPRO(chain 'E' and (resid 1 through 223 or resid 244 through 665 or resid 684 through 756))EE1 - 291 - 29
222THRTHRILEILE(chain 'E' and (resid 1 through 223 or resid 244 through 665 or resid 684 through 756))EE36 - 18136 - 181
232ASNASNLEULEU(chain 'E' and (resid 1 through 223 or resid 244 through 665 or resid 684 through 756))EE213 - 222213 - 222
242PROPROPHEPHE(chain 'E' and (resid 1 through 223 or resid 244 through 665 or resid 684 through 756))EE244 - 631244 - 631
252METMETHISHIS(chain 'E' and (resid 1 through 223 or resid 244 through 665 or resid 684 through 756))EE655 - 664655 - 664
262GLUGLUARGARG(chain 'E' and (resid 1 through 223 or resid 244 through 665 or resid 684 through 756))EE684 - 755684 - 755
312METMETPROPRO(chain 'H' and (resid 1 through 182 or resid 213...HH1 - 291 - 29
322THRTHRILEILE(chain 'H' and (resid 1 through 182 or resid 213...HH36 - 18136 - 181
332ASNASNLEULEU(chain 'H' and (resid 1 through 182 or resid 213...HH213 - 222213 - 222
342PROPROPHEPHE(chain 'H' and (resid 1 through 182 or resid 213...HH244 - 631244 - 631
352METMETHISHIS(chain 'H' and (resid 1 through 182 or resid 213...HH655 - 664655 - 664
362GLUGLUARGARG(chain 'H' and (resid 1 through 182 or resid 213...HH684 - 755684 - 755
412METMETPROPRO(chain 'K' and (resid 1 through 182 or resid 213...KK1 - 291 - 29
422THRTHRILEILE(chain 'K' and (resid 1 through 182 or resid 213...KK36 - 18136 - 181
432ASNASNLEULEU(chain 'K' and (resid 1 through 182 or resid 213...KK213 - 222213 - 222
442PROPROPHEPHE(chain 'K' and (resid 1 through 182 or resid 213...KK244 - 631244 - 631
452METMETHISHIS(chain 'K' and (resid 1 through 182 or resid 213...KK655 - 664655 - 664
462GLUGLUARGARG(chain 'K' and (resid 1 through 182 or resid 213...KK684 - 755684 - 755
113METMETTRPTRP(chain 'C' and (resid 1 through 79 or resid 89...CC1 - 781 - 78
123VALVALARGARG(chain 'C' and (resid 1 through 79 or resid 89...CC89 - 17589 - 175
133LEULEUPROPRO(chain 'C' and (resid 1 through 79 or resid 89...CC183 - 246183 - 246
143ASNASNASPASP(chain 'C' and (resid 1 through 79 or resid 89...CC252 - 417252 - 417
153PROPROTHRTHR(chain 'C' and (resid 1 through 79 or resid 89...CC430 - 674430 - 674
163GLYGLYTHRTHR(chain 'C' and (resid 1 through 79 or resid 89...CC693 - 751693 - 751
213METMETTRPTRP(chain 'F' and (resid 1 through 79 or resid 89...FF1 - 781 - 78
223VALVALARGARG(chain 'F' and (resid 1 through 79 or resid 89...FF89 - 17589 - 175
233LEULEUPROPRO(chain 'F' and (resid 1 through 79 or resid 89...FF183 - 246183 - 246
243ASNASNASPASP(chain 'F' and (resid 1 through 79 or resid 89...FF252 - 417252 - 417
253PROPROTHRTHR(chain 'F' and (resid 1 through 79 or resid 89...FF430 - 674430 - 674
263GLYGLYTHRTHR(chain 'F' and (resid 1 through 79 or resid 89...FF693 - 751693 - 751
313METMETTRPTRP(chain 'I' and (resid 1 through 79 or resid 89...II1 - 781 - 78
323VALVALARGARG(chain 'I' and (resid 1 through 79 or resid 89...II89 - 17589 - 175
333LEULEUPROPRO(chain 'I' and (resid 1 through 79 or resid 89...II183 - 246183 - 246
343ASNASNASPASP(chain 'I' and (resid 1 through 79 or resid 89...II252 - 417252 - 417
353PROPROTHRTHR(chain 'I' and (resid 1 through 79 or resid 89...II430 - 674430 - 674
363GLYGLYTHRTHR(chain 'I' and (resid 1 through 79 or resid 89...II693 - 751693 - 751
413METMETTRPTRP(chain 'L' and (resid 1 through 175 or resid 183 through 752))LL1 - 781 - 78
423VALVALARGARG(chain 'L' and (resid 1 through 175 or resid 183 through 752))LL89 - 17589 - 175
433LEULEUPROPRO(chain 'L' and (resid 1 through 175 or resid 183 through 752))LL183 - 246183 - 246
443ASNASNASPASP(chain 'L' and (resid 1 through 175 or resid 183 through 752))LL252 - 417252 - 417
453PROPROTHRTHR(chain 'L' and (resid 1 through 175 or resid 183 through 752))LL430 - 674430 - 674
463GLYGLYTHRTHR(chain 'L' and (resid 1 through 175 or resid 183 through 752))LL693 - 751693 - 751

NCS ensembles :
ID
1
2
3

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Components

#1: Protein
Polymerase acidic protein / RNA-directed RNA polymerase subunit P2


Mass: 83100.797 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus (A/Northern Territory/60/1968(H3N2))
Gene: PA / Production host: Spodoptera frugiperda (fall armyworm)
References: UniProt: Q1AR05, Hydrolases; Acting on ester bonds
#2: Protein
RNA-directed RNA polymerase catalytic subunit / Polymerase basic protein 1 / PB1 / RNA-directed RNA polymerase subunit P1


Mass: 86524.086 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus (strain A/Northern Territory/60/1968 H3N2)
Gene: PB1 / Production host: Spodoptera frugiperda (fall armyworm) / References: UniProt: P03432, RNA-directed RNA polymerase
#3: Protein
Polymerase basic protein 2 / RNA-directed RNA polymerase subunit P3


Mass: 86958.242 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus (strain A/Northern Territory/60/1968 H3N2)
Gene: PB2 / Production host: Spodoptera frugiperda (fall armyworm) / References: UniProt: P03429

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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: 3.96 Å3/Da / Density % sol: 68.94 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.4 / Details: 1-1.6 M K/Na phosphate / PH range: 6 - 7

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I24 / Wavelength: 0.96862 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Sep 22, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.96862 Å / Relative weight: 1
ReflectionResolution: 3.31→235.654 Å / Num. obs: 123159 / % possible obs: 95.3 % / Redundancy: 14.4 % / Biso Wilson estimate: 88.49 Å2 / CC1/2: 0.988 / Rmerge(I) obs: 0.459 / Rpim(I) all: 0.126 / Rrim(I) all: 0.476 / Net I/σ(I): 4.8
Reflection shellResolution: 3.321→3.916 Å / Redundancy: 13.7 % / Rmerge(I) obs: 2.243 / Mean I/σ(I) obs: 2 / Num. unique obs: 9466 / CC1/2: 0.646 / Rpim(I) all: 0.626 / Rrim(I) all: 2.363 / % possible all: 80.7

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Processing

Software
NameVersionClassification
PHENIX1.14_3260refinement
Cootmodel building
autoPROCdata scaling
PHASERphasing
XDSdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5D9A

5d9a


Resolution: 3.31→138.62 Å / SU ML: 0.4971 / Cross valid method: NONE / σ(F): 1.33 / Phase error: 29.9865
RfactorNum. reflection% reflection
Rfree0.2787 6172 5.02 %
Rwork0.2355 --
obs0.2377 123065 55.08 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 117.41 Å2
Refinement stepCycle: LAST / Resolution: 3.31→138.62 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms67232 0 0 0 67232
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.002468492
X-RAY DIFFRACTIONf_angle_d0.618292287
X-RAY DIFFRACTIONf_chiral_restr0.042710173
X-RAY DIFFRACTIONf_plane_restr0.003611874
X-RAY DIFFRACTIONf_dihedral_angle_d8.660641989
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.31-3.340.632320.402841X-RAY DIFFRACTION0.59
3.34-3.380.533580.3241113X-RAY DIFFRACTION1.65
3.38-3.420.3809100.3454212X-RAY DIFFRACTION3.02
3.42-3.470.3452180.3374363X-RAY DIFFRACTION5.18
3.47-3.510.3234260.3461488X-RAY DIFFRACTION6.97
3.51-3.560.32320.3437627X-RAY DIFFRACTION8.93
3.56-3.610.4427420.3334765X-RAY DIFFRACTION10.88
3.61-3.670.3893440.3162947X-RAY DIFFRACTION13.29
3.67-3.720.3466610.32781085X-RAY DIFFRACTION15.42
3.72-3.780.4035610.30251294X-RAY DIFFRACTION18.46
3.78-3.850.3138770.29441502X-RAY DIFFRACTION21.31
3.85-3.920.3526980.29221799X-RAY DIFFRACTION25.46
3.92-3.990.3411230.28942119X-RAY DIFFRACTION30.36
3.99-4.080.3351190.27892573X-RAY DIFFRACTION36
4.08-4.160.30291640.26613017X-RAY DIFFRACTION42.91
4.16-4.260.28262000.25973632X-RAY DIFFRACTION51.82
4.26-4.370.29292630.24944933X-RAY DIFFRACTION69.61
4.37-4.490.29443370.25066255X-RAY DIFFRACTION88.84
4.49-4.620.31663730.23626975X-RAY DIFFRACTION98.25
4.62-4.770.28243610.23237039X-RAY DIFFRACTION99.87
4.77-4.940.27533720.23167105X-RAY DIFFRACTION100
4.94-5.140.29723870.23917068X-RAY DIFFRACTION100
5.14-5.370.29563610.24997060X-RAY DIFFRACTION100
5.37-5.650.29383750.25557100X-RAY DIFFRACTION100
5.65-6.010.28343680.267083X-RAY DIFFRACTION100
6.01-6.470.28273810.2637087X-RAY DIFFRACTION100
6.47-7.120.29733730.24847122X-RAY DIFFRACTION100
7.12-8.150.27533720.21127134X-RAY DIFFRACTION100
8.15-10.270.18553850.16177131X-RAY DIFFRACTION99.96
10.27-138.750.26613790.22447224X-RAY DIFFRACTION99.44
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)
17.37726460624-1.22264119924-0.2435008229021.19149409270.7948474524352.3471467304-0.260164829549-0.449484717953-0.8010408125980.4772468248690.5966788302990.885450333991-0.150775035793-1.01361347046-0.3436429258660.6312874606090.1362559936390.1460880543641.14525316310.3947854368510.92149007265615.368122057-1.9711039131421.2504572485
21.72381055253-0.31425439624-0.9411261778610.8746543886830.3371732688080.515399704429-0.16429450758-0.171213884545-0.4853530614910.009283231424260.07428211495730.08080656487050.253037385636-0.1303687812430.02325442542370.5630438525630.0404161583348-0.1166534578520.8387228322240.2170659448160.3784696945282.652302868-17.463505371223.6837561007
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515.27085252882.182969109880.2582903418835.9812708539-1.531928703424.356757593070.1900857453580.000645997230431-0.394205726389-0.0374201142654-0.00250236472451-0.902856968061-0.6536458860380.471023301263-0.2141632524620.809530842173-0.1626519071210.3112137019260.648591053746-0.1884592822621.20651677617175.87485945731.728192328-43.0927474817
520.254145788667-0.6380028489110.1847507858657.94322752422-0.364546658830.3876513243790.1042236519930.13776848297-0.04832000828950.715265248019-0.215571648273-0.680281663347-0.3289351791010.03699821391270.1294509151170.896402353341-0.2008838724640.2299848600250.9963375556840.04883987973660.944797391492175.71964168224.4798834818-36.6234480049
538.598107582824.37474484184.42738953462.354069720221.974320810372.309889402920.38135394293-0.327599900394-0.8997322012050.414635184035-0.273374292278-0.1931181787930.2197380100440.216539351978-0.06484001114790.761944492658-0.0486828552172-0.01666269434821.020953499390.0621565776610.719953186135195.773278172-16.7650165878-26.5065225553
548.12550975183.20247702296-6.887309204551.33005756405-3.119773829748.008273477650.749562086204-1.510118373720.4071320415090.18934228984-0.659298317334-0.03928262255410.3073147174951.5299127774-0.05091733046510.61516216812-0.03627617729650.2645255521380.724037483362-0.08425651054230.767494417661168.619882692-26.0791523838-38.1523665711
553.53242711579-0.213840290396-1.623935601644.113088705730.8617503803916.48858866367-0.03718996450780.2109283899860.2746317598560.431168170679-0.0633952551540.7097551323310.0101232902128-0.6255487275160.1043960280310.63154579573-0.05878152852540.02757461563251.51370253622-0.120120888390.622588750312207.711125761-4.32390929829-62.1721716937
561.111822205330.268989248318-0.3922009353160.958662689741-0.5716281269411.298943735370.4412706185160.3598335744730.740676948522-0.179480704645-0.119340797097-0.0758706028367-0.676850980899-0.484334188241-0.2008943620511.108900667370.3250337708940.05111693448971.24267564780.2518714489490.819162795891233.02868229513.9073183158-124.141107958
572.20736258191.50826853903-0.7746170485883.62205728245-1.090514941860.6320239701520.1892722369560.3736012283760.123417628227-0.1453159145260.0412261077669-0.3508764880340.456588258413-0.53186900301-0.06420055323511.049246638110.184100598349-0.02160174281741.063630795720.1660694061010.406026872002243.41967302-5.29721021221-134.326658498
580.734740687437-0.1678525571040.1922981671250.863711866236-0.5311608634791.423546989980.2480640874311.233077365810.538171403529-0.973022779644-0.2321774583070.2655463754620.210146663939-0.8801828155150.005122481687581.139981862170.38533678251-0.2743666501652.097993320680.353286995370.0539820106403226.9597971070.195733286378-141.725652488
590.8205581006350.385685383185-0.6302670674292.21254555621.423990963374.425154618040.05797730016220.7921075250750.859227031348-0.1201300788310.3960690474420.648784779911-0.68667113918-0.252629371271-0.3169222385971.237076513750.414100829626-0.07431741102521.466751657780.217388024211.09853586043213.64114433817.2359428276-123.813070343
605.66468612606-0.6649392792370.0801697155941.41564511101-1.472324177165.139547284930.265821520857-0.8992379618471.256204961650.3816502055150.05813082416910.0153802197488-1.54976549515-0.538830369638-0.1386247597181.095712129110.220195891321-0.008495178794730.818819164643-0.2072371223561.11314237833219.30067007815.3253612582-96.2206701094
611.68016069160.6686536201631.337112851190.3161983159920.7701047062894.91717838918-0.2165501389380.2562333398410.201267378032-0.5655827903680.2165085916660.575729978048-0.0497463104007-0.5998575934570.1266036694281.081264107460.319198288705-0.1870647819341.382941813250.2284492941590.830139882701203.8280866033.84608887941-114.105559763
622.35945004086-0.557945487486-0.391220443291.52590517013-0.4809649637182.763682088240.2910138034070.6412269420191.027099823940.002980057186120.147245746320.222013418972-0.728737136808-0.673091369263-0.4286512941010.9729004559730.4152027916340.0644021354091.315926266370.2495612806131.0078036151211.679903214.7640682019-118.159658456
632.49380467068-1.021535494080.7335756097883.76534869237-1.123952863181.7386369757-0.199518619553-0.3327112339590.0958029965145-0.7676253555110.135211939347-0.3152465615410.633577347219-0.1004276713540.1208218588421.037411497110.08601721516670.006472544463681.019085721620.04528891110610.303110381959240.748523603-21.4373786454-117.730306819
641.50547977749-1.30022138421-0.7652762880223.13957133099-0.5635158335011.643322022180.18071620713-0.5443633181670.2073459299650.0641023256974-0.496529197972-0.0723959052288-0.2980790195010.6339124488430.2616930679360.564552788329-0.220191846286-0.006355318468261.3514099753-0.1475781346170.599611854558243.023916288-9.21195442534-85.7042014012
650.898235712331-0.365109985858-0.7529580665111.357843574770.5845899237973.217838377180.184258300852-0.2985656879360.179544474703-0.0387614966401-0.3572465517030.1493879662660.208095969414-0.2939238424120.1953260498130.751329662420.0148979451308-0.02512715678340.9215159881950.04009855639020.47252137438234.106414302-17.1530576132-100.400989595
663.13402828357-2.062633154362.203939130981.58198851748-0.5562738863134.182172136880.1299984027520.7142985803530.638656628971-0.324883096572-0.4482434361790.07736314769190.102592086825-0.5555867796220.3608133550590.682856579944-0.172787787791-0.1268778336171.461413212260.2929315131241.21903569076189.148448895-20.9057135977-105.166135546
672.005496313451.49433290921-0.8028945450132.28915576087-0.5148739606470.680841776427-0.1018169885690.008319181358020.257758646350.01461990179760.09676801974010.5118803567810.173087203415-0.0352653366556-0.08988057975490.762104872789-0.09178990104520.1200295289120.774351203186-0.2282049068080.8217314388200.279150412-37.6171409887-72.0442122867
681.4159924931-1.92922896075-0.2741433399532.78134665250.3324401800880.0682324163471-0.761193690049-0.938966262087-0.5836347122151.308908807590.1354211084651.072600499790.319384918066-0.2682750796620.5867219349251.04028991074-0.04634094526740.3416020435991.98647750846-0.096925875170.614922460951220.598672446-17.0909503221-66.1063313528
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 184 )
2X-RAY DIFFRACTION2chain 'A' and (resid 185 through 405 )
3X-RAY DIFFRACTION3chain 'A' and (resid 406 through 716 )
4X-RAY DIFFRACTION4chain 'B' and (resid 1 through 56 )
5X-RAY DIFFRACTION5chain 'B' and (resid 57 through 359 )
6X-RAY DIFFRACTION6chain 'B' and (resid 360 through 518 )
7X-RAY DIFFRACTION7chain 'B' and (resid 519 through 617 )
8X-RAY DIFFRACTION8chain 'B' and (resid 618 through 713 )
9X-RAY DIFFRACTION9chain 'B' and (resid 714 through 756 )
10X-RAY DIFFRACTION10chain 'C' and (resid 1 through 140 )
11X-RAY DIFFRACTION11chain 'C' and (resid 141 through 220 )
12X-RAY DIFFRACTION12chain 'C' and (resid 221 through 422 )
13X-RAY DIFFRACTION13chain 'C' and (resid 423 through 565 )
14X-RAY DIFFRACTION14chain 'C' and (resid 566 through 667 )
15X-RAY DIFFRACTION15chain 'C' and (resid 668 through 756 )
16X-RAY DIFFRACTION16chain 'D' and (resid 1 through 184 )
17X-RAY DIFFRACTION17chain 'D' and (resid 185 through 288 )
18X-RAY DIFFRACTION18chain 'D' and (resid 289 through 526 )
19X-RAY DIFFRACTION19chain 'D' and (resid 527 through 714 )
20X-RAY DIFFRACTION20chain 'E' and (resid 1 through 84 )
21X-RAY DIFFRACTION21chain 'E' and (resid 85 through 152 )
22X-RAY DIFFRACTION22chain 'E' and (resid 153 through 248 )
23X-RAY DIFFRACTION23chain 'E' and (resid 249 through 325 )
24X-RAY DIFFRACTION24chain 'E' and (resid 326 through 473 )
25X-RAY DIFFRACTION25chain 'E' and (resid 474 through 540 )
26X-RAY DIFFRACTION26chain 'E' and (resid 541 through 593 )
27X-RAY DIFFRACTION27chain 'E' and (resid 594 through 699 )
28X-RAY DIFFRACTION28chain 'E' and (resid 700 through 756 )
29X-RAY DIFFRACTION29chain 'F' and (resid 1 through 220 )
30X-RAY DIFFRACTION30chain 'F' and (resid 221 through 422 )
31X-RAY DIFFRACTION31chain 'F' and (resid 423 through 541 )
32X-RAY DIFFRACTION32chain 'F' and (resid 542 through 704 )
33X-RAY DIFFRACTION33chain 'F' and (resid 705 through 752 )
34X-RAY DIFFRACTION34chain 'G' and (resid 1 through 184 )
35X-RAY DIFFRACTION35chain 'G' and (resid 185 through 288 )
36X-RAY DIFFRACTION36chain 'G' and (resid 289 through 405 )
37X-RAY DIFFRACTION37chain 'G' and (resid 406 through 716 )
38X-RAY DIFFRACTION38chain 'H' and (resid 1 through 84 )
39X-RAY DIFFRACTION39chain 'H' and (resid 85 through 247 )
40X-RAY DIFFRACTION40chain 'H' and (resid 248 through 325 )
41X-RAY DIFFRACTION41chain 'H' and (resid 326 through 382 )
42X-RAY DIFFRACTION42chain 'H' and (resid 383 through 427 )
43X-RAY DIFFRACTION43chain 'H' and (resid 428 through 473 )
44X-RAY DIFFRACTION44chain 'H' and (resid 474 through 518 )
45X-RAY DIFFRACTION45chain 'H' and (resid 519 through 634 )
46X-RAY DIFFRACTION46chain 'H' and (resid 635 through 713 )
47X-RAY DIFFRACTION47chain 'H' and (resid 714 through 756 )
48X-RAY DIFFRACTION48chain 'I' and (resid 1 through 140 )
49X-RAY DIFFRACTION49chain 'I' and (resid 141 through 220 )
50X-RAY DIFFRACTION50chain 'I' and (resid 221 through 328 )
51X-RAY DIFFRACTION51chain 'I' and (resid 329 through 422 )
52X-RAY DIFFRACTION52chain 'I' and (resid 423 through 541 )
53X-RAY DIFFRACTION53chain 'I' and (resid 542 through 705 )
54X-RAY DIFFRACTION54chain 'I' and (resid 706 through 756 )
55X-RAY DIFFRACTION55chain 'J' and (resid 1 through 184 )
56X-RAY DIFFRACTION56chain 'J' and (resid 185 through 405 )
57X-RAY DIFFRACTION57chain 'J' and (resid 406 through 526 )
58X-RAY DIFFRACTION58chain 'J' and (resid 527 through 716 )
59X-RAY DIFFRACTION59chain 'K' and (resid 1 through 84 )
60X-RAY DIFFRACTION60chain 'K' and (resid 85 through 247 )
61X-RAY DIFFRACTION61chain 'K' and (resid 248 through 325 )
62X-RAY DIFFRACTION62chain 'K' and (resid 326 through 518 )
63X-RAY DIFFRACTION63chain 'K' and (resid 519 through 617 )
64X-RAY DIFFRACTION64chain 'K' and (resid 618 through 756 )
65X-RAY DIFFRACTION65chain 'L' and (resid 1 through 255 )
66X-RAY DIFFRACTION66chain 'L' and (resid 256 through 485 )
67X-RAY DIFFRACTION67chain 'L' and (resid 486 through 704 )
68X-RAY DIFFRACTION68chain 'L' and (resid 705 through 756 )

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