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- PDB-7mpl: Bartonella henselae NrnC bound to pGG -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 7mpl
TitleBartonella henselae NrnC bound to pGG
Components
  • 5'-phosphorylated GG
  • NanoRNase C
KeywordsRNA BINDING PROTEIN/RNA / RNase / bacteria / enzyme / RNA BINDING PROTEIN / RNA BINDING PROTEIN-RNA complex
Function / homology
Function and homology information


nucleobase-containing compound metabolic process / 3'-5' exonuclease activity / nucleic acid binding
Similarity search - Function
3'-5' exonuclease / 3'-5' exonuclease / 3'-5' exonuclease domain / Ribonuclease H superfamily / Ribonuclease H-like superfamily
Similarity search - Domain/homology
RNA / 3'-5' exonuclease
Similarity search - Component
Biological speciesBartonella henselae (bacteria)
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.8 Å
AuthorsLormand, J.D. / Sondermann, H.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)R01AI142400 United States
CitationJournal: Elife / Year: 2021
Title: Structural characterization of NrnC identifies unifying features of dinucleotidases.
Authors: Justin D Lormand / Soo-Kyoung Kim / George A Walters-Marrah / Bryce A Brownfield / J Christopher Fromme / Wade C Winkler / Jonathan R Goodson / Vincent T Lee / Holger Sondermann /
Abstract: RNA degradation is fundamental for cellular homeostasis. The process is carried out by various classes of endolytic and exolytic enzymes that together degrade an RNA polymer to mono-ribonucleotides. ...RNA degradation is fundamental for cellular homeostasis. The process is carried out by various classes of endolytic and exolytic enzymes that together degrade an RNA polymer to mono-ribonucleotides. Within the exoribonucleases, nano-RNases play a unique role as they act on the smallest breakdown products and hence catalyze the final steps in the process. We recently showed that oligoribonuclease (Orn) acts as a dedicated diribonucleotidase, defining the ultimate step in RNA degradation that is crucial for cellular fitness (Kim et al., 2019). Whether such a specific activity exists in organisms that lack Orn-type exoribonucleases remained unclear. Through quantitative structure-function analyses, we show here that NrnC-type RNases share this narrow substrate length preference with Orn. Although NrnC and Orn employ similar structural features that distinguish these two classes of dinucleotidases from other exonucleases, the key determinants for dinucleotidase activity are realized through distinct structural scaffolds. The structures, together with comparative genomic analyses of the phylogeny of DEDD-type exoribonucleases, indicate convergent evolution as the mechanism of how dinucleotidase activity emerged repeatedly in various organisms. The evolutionary pressure to maintain dinucleotidase activity further underlines the important role these analogous proteins play for cell growth.
History
DepositionMay 4, 2021Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 15, 2021Provider: repository / Type: Initial release
Revision 1.1Sep 29, 2021Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2Oct 18, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_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
A: NanoRNase C
B: 5'-phosphorylated GG
C: NanoRNase C
D: 5'-phosphorylated GG
E: NanoRNase C
F: 5'-phosphorylated GG
G: NanoRNase C
H: 5'-phosphorylated GG
I: NanoRNase C
J: 5'-phosphorylated GG
K: NanoRNase C
L: 5'-phosphorylated GG
M: NanoRNase C
N: 5'-phosphorylated GG
O: NanoRNase C
P: 5'-phosphorylated GG


Theoretical massNumber of molelcules
Total (without water)192,73716
Polymers192,73716
Non-polymers00
Water33,6161866
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: light scattering
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area28670 Å2
ΔGint-164 kcal/mol
Surface area63960 Å2
MethodPISA
Unit cell
Length a, b, c (Å)71.160, 128.263, 129.281
Angle α, β, γ (deg.)90.000, 94.680, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
41
51
61
71
81
12
22
32
42
52
62
72
82

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
111GLUGLUILEILE(chain 'A' and (resid 3 through 19 or resid 21...AA3 - 194 - 20
121ALAALAVALVAL(chain 'A' and (resid 3 through 19 or resid 21...AA21 - 6622 - 67
131LEULEULEULEU(chain 'A' and (resid 3 through 19 or resid 21...AA68 - 6969 - 70
141ASPASPASPASP(chain 'A' and (resid 3 through 19 or resid 21...AA7172
151ASPASPASPASP(chain 'A' and (resid 3 through 19 or resid 21...AA73 - 11474 - 115
161HISHISLYSLYS(chain 'A' and (resid 3 through 19 or resid 21...AA116 - 119117 - 120
171ILEILELEULEU(chain 'A' and (resid 3 through 19 or resid 21...AA121 - 126122 - 127
181VALVALILEILE(chain 'A' and (resid 3 through 19 or resid 21...AA128 - 149129 - 150
191TYRTYRLYSLYS(chain 'A' and (resid 3 through 19 or resid 21...AA151 - 163152 - 164
1101ILEILEPHEPHE(chain 'A' and (resid 3 through 19 or resid 21...AA165 - 183166 - 184
1111PHEPHEPROPRO(chain 'A' and (resid 3 through 19 or resid 21...AA185 - 187186 - 188
1121ARGARGARGARG(chain 'A' and (resid 3 through 19 or resid 21...AA189190
1131LEULEUSERSER(chain 'A' and (resid 3 through 19 or resid 21...AA192 - 206193 - 207
211GLUGLUILEILE(chain 'C' and (resid 3 through 19 or resid 21...CC3 - 194 - 20
221ALAALAVALVAL(chain 'C' and (resid 3 through 19 or resid 21...CC21 - 6622 - 67
231LEULEULEULEU(chain 'C' and (resid 3 through 19 or resid 21...CC68 - 6969 - 70
241ASPASPASPASP(chain 'C' and (resid 3 through 19 or resid 21...CC7172
251ASPASPASPASP(chain 'C' and (resid 3 through 19 or resid 21...CC73 - 11474 - 115
261HISHISLYSLYS(chain 'C' and (resid 3 through 19 or resid 21...CC116 - 119117 - 120
271ILEILELEULEU(chain 'C' and (resid 3 through 19 or resid 21...CC121 - 126122 - 127
281VALVALILEILE(chain 'C' and (resid 3 through 19 or resid 21...CC128 - 149129 - 150
291TYRTYRLYSLYS(chain 'C' and (resid 3 through 19 or resid 21...CC151 - 163152 - 164
2101ILEILEPHEPHE(chain 'C' and (resid 3 through 19 or resid 21...CC165 - 183166 - 184
2111PHEPHEPROPRO(chain 'C' and (resid 3 through 19 or resid 21...CC185 - 187186 - 188
2121ARGARGARGARG(chain 'C' and (resid 3 through 19 or resid 21...CC189190
2131LEULEUSERSER(chain 'C' and (resid 3 through 19 or resid 21...CC192 - 206193 - 207
311GLUGLUILEILE(chain 'E' and (resid 3 through 19 or resid 21...EE3 - 194 - 20
321ALAALAVALVAL(chain 'E' and (resid 3 through 19 or resid 21...EE21 - 6622 - 67
331LEULEULEULEU(chain 'E' and (resid 3 through 19 or resid 21...EE68 - 6969 - 70
341ASPASPASPASP(chain 'E' and (resid 3 through 19 or resid 21...EE7172
351ASPASPASPASP(chain 'E' and (resid 3 through 19 or resid 21...EE73 - 11474 - 115
361HISHISLYSLYS(chain 'E' and (resid 3 through 19 or resid 21...EE116 - 119117 - 120
371ILEILELEULEU(chain 'E' and (resid 3 through 19 or resid 21...EE121 - 126122 - 127
381VALVALILEILE(chain 'E' and (resid 3 through 19 or resid 21...EE128 - 149129 - 150
391TYRTYRLYSLYS(chain 'E' and (resid 3 through 19 or resid 21...EE151 - 163152 - 164
3101ILEILEPHEPHE(chain 'E' and (resid 3 through 19 or resid 21...EE165 - 183166 - 184
3111PHEPHEPROPRO(chain 'E' and (resid 3 through 19 or resid 21...EE185 - 187186 - 188
3121ARGARGARGARG(chain 'E' and (resid 3 through 19 or resid 21...EE189190
3131LEULEUSERSER(chain 'E' and (resid 3 through 19 or resid 21...EE192 - 206193 - 207
411GLUGLUILEILE(chain 'G' and (resid 3 through 19 or resid 21...GG3 - 194 - 20
421ALAALAVALVAL(chain 'G' and (resid 3 through 19 or resid 21...GG21 - 6622 - 67
431LEULEULEULEU(chain 'G' and (resid 3 through 19 or resid 21...GG68 - 6969 - 70
441ASPASPASPASP(chain 'G' and (resid 3 through 19 or resid 21...GG7172
451ASPASPASPASP(chain 'G' and (resid 3 through 19 or resid 21...GG73 - 11474 - 115
461HISHISLYSLYS(chain 'G' and (resid 3 through 19 or resid 21...GG116 - 119117 - 120
471ILEILELEULEU(chain 'G' and (resid 3 through 19 or resid 21...GG121 - 126122 - 127
481VALVALILEILE(chain 'G' and (resid 3 through 19 or resid 21...GG128 - 149129 - 150
491TYRTYRLYSLYS(chain 'G' and (resid 3 through 19 or resid 21...GG151 - 163152 - 164
4101ILEILEPHEPHE(chain 'G' and (resid 3 through 19 or resid 21...GG165 - 183166 - 184
4111PHEPHEPROPRO(chain 'G' and (resid 3 through 19 or resid 21...GG185 - 187186 - 188
4121ARGARGARGARG(chain 'G' and (resid 3 through 19 or resid 21...GG189190
4131LEULEUSERSER(chain 'G' and (resid 3 through 19 or resid 21...GG192 - 206193 - 207
511GLUGLUILEILE(chain 'I' and (resid 3 through 19 or resid 21...II3 - 194 - 20
521ALAALAVALVAL(chain 'I' and (resid 3 through 19 or resid 21...II21 - 6622 - 67
531LEULEULEULEU(chain 'I' and (resid 3 through 19 or resid 21...II68 - 6969 - 70
541ASPASPASPASP(chain 'I' and (resid 3 through 19 or resid 21...II7172
551ASPASPASPASP(chain 'I' and (resid 3 through 19 or resid 21...II73 - 11474 - 115
561HISHISLYSLYS(chain 'I' and (resid 3 through 19 or resid 21...II116 - 119117 - 120
571ILEILELEULEU(chain 'I' and (resid 3 through 19 or resid 21...II121 - 126122 - 127
581VALVALILEILE(chain 'I' and (resid 3 through 19 or resid 21...II128 - 149129 - 150
591TYRTYRLYSLYS(chain 'I' and (resid 3 through 19 or resid 21...II151 - 163152 - 164
5101ILEILEPHEPHE(chain 'I' and (resid 3 through 19 or resid 21...II165 - 183166 - 184
5111PHEPHEPROPRO(chain 'I' and (resid 3 through 19 or resid 21...II185 - 187186 - 188
5121ARGARGARGARG(chain 'I' and (resid 3 through 19 or resid 21...II189190
5131LEULEUSERSER(chain 'I' and (resid 3 through 19 or resid 21...II192 - 206193 - 207
611GLUGLUILEILE(chain 'K' and (resid 3 through 19 or resid 21...KK3 - 194 - 20
621ALAALAVALVAL(chain 'K' and (resid 3 through 19 or resid 21...KK21 - 6622 - 67
631LEULEULEULEU(chain 'K' and (resid 3 through 19 or resid 21...KK68 - 6969 - 70
641ASPASPASPASP(chain 'K' and (resid 3 through 19 or resid 21...KK7172
651ASPASPASPASP(chain 'K' and (resid 3 through 19 or resid 21...KK73 - 11474 - 115
661HISHISLYSLYS(chain 'K' and (resid 3 through 19 or resid 21...KK116 - 119117 - 120
671ILEILELEULEU(chain 'K' and (resid 3 through 19 or resid 21...KK121 - 126122 - 127
681VALVALILEILE(chain 'K' and (resid 3 through 19 or resid 21...KK128 - 149129 - 150
691TYRTYRLYSLYS(chain 'K' and (resid 3 through 19 or resid 21...KK151 - 163152 - 164
6101ILEILEPHEPHE(chain 'K' and (resid 3 through 19 or resid 21...KK165 - 183166 - 184
6111PHEPHEPROPRO(chain 'K' and (resid 3 through 19 or resid 21...KK185 - 187186 - 188
6121ARGARGARGARG(chain 'K' and (resid 3 through 19 or resid 21...KK189190
6131LEULEUSERSER(chain 'K' and (resid 3 through 19 or resid 21...KK192 - 206193 - 207
711GLUGLUILEILE(chain 'M' and (resid 3 through 19 or resid 21...MM3 - 194 - 20
721ALAALAVALVAL(chain 'M' and (resid 3 through 19 or resid 21...MM21 - 6622 - 67
731LEULEULEULEU(chain 'M' and (resid 3 through 19 or resid 21...MM68 - 6969 - 70
741ASPASPASPASP(chain 'M' and (resid 3 through 19 or resid 21...MM7172
751ASPASPASPASP(chain 'M' and (resid 3 through 19 or resid 21...MM73 - 11474 - 115
761HISHISLYSLYS(chain 'M' and (resid 3 through 19 or resid 21...MM116 - 119117 - 120
771ILEILELEULEU(chain 'M' and (resid 3 through 19 or resid 21...MM121 - 126122 - 127
781VALVALILEILE(chain 'M' and (resid 3 through 19 or resid 21...MM128 - 149129 - 150
791TYRTYRLYSLYS(chain 'M' and (resid 3 through 19 or resid 21...MM151 - 163152 - 164
7101ILEILEPHEPHE(chain 'M' and (resid 3 through 19 or resid 21...MM165 - 183166 - 184
7111PHEPHEPROPRO(chain 'M' and (resid 3 through 19 or resid 21...MM185 - 187186 - 188
7121ARGARGARGARG(chain 'M' and (resid 3 through 19 or resid 21...MM189190
7131LEULEUSERSER(chain 'M' and (resid 3 through 19 or resid 21...MM192 - 206193 - 207
811GLUGLUILEILE(chain 'O' and (resid 3 through 19 or resid 21...OO3 - 194 - 20
821ALAALAVALVAL(chain 'O' and (resid 3 through 19 or resid 21...OO21 - 6622 - 67
831LEULEULEULEU(chain 'O' and (resid 3 through 19 or resid 21...OO68 - 6969 - 70
841ASPASPASPASP(chain 'O' and (resid 3 through 19 or resid 21...OO7172
851ASPASPASPASP(chain 'O' and (resid 3 through 19 or resid 21...OO73 - 11474 - 115
861HISHISLYSLYS(chain 'O' and (resid 3 through 19 or resid 21...OO116 - 119117 - 120
871ILEILELEULEU(chain 'O' and (resid 3 through 19 or resid 21...OO121 - 126122 - 127
881VALVALILEILE(chain 'O' and (resid 3 through 19 or resid 21...OO128 - 149129 - 150
891TYRTYRLYSLYS(chain 'O' and (resid 3 through 19 or resid 21...OO151 - 163152 - 164
8101ILEILEPHEPHE(chain 'O' and (resid 3 through 19 or resid 21...OO165 - 183166 - 184
8111PHEPHEPROPRO(chain 'O' and (resid 3 through 19 or resid 21...OO185 - 187186 - 188
8121ARGARGARGARG(chain 'O' and (resid 3 through 19 or resid 21...OO189190
8131LEULEUSERSER(chain 'O' and (resid 3 through 19 or resid 21...OO192 - 206193 - 207
112GGGGchain 'B'BB603 - 6041 - 2
212GGGGchain 'D'DD603 - 6041 - 2
312GGGGchain 'F'FF603 - 6041 - 2
412GGGGchain 'H'HH603 - 6041 - 2
512GGGGchain 'J'JJ603 - 6041 - 2
612GGGGchain 'L'LL603 - 6041 - 2
712GGGGchain 'N'NN603 - 6041 - 2
812GGGGchain 'P'PP603 - 6041 - 2

NCS ensembles :
ID
1
2

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Components

#1: Protein
NanoRNase C


Mass: 23446.725 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Bartonella henselae (bacteria) / Gene: BM1374165_00260 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: X5MEI1
#2: RNA chain
5'-phosphorylated GG


Mass: 645.454 Da / Num. of mol.: 8 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1866 / 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: 3.07 Å3/Da / Density % sol: 59.93 %
Crystal growTemperature: 294 K / Method: vapor diffusion, hanging drop / pH: 6.5 / Details: 0.1 M Succinic acid; 10% PEG 3,350; 20% xylitol

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-E / Wavelength: 0.97918 Å
DetectorType: DECTRIS EIGER2 X 16M / Detector: PIXEL / Date: Jun 20, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97918 Å / Relative weight: 1
ReflectionResolution: 1.799→64.39 Å / Num. obs: 212143 / % possible obs: 99.21 % / Redundancy: 4.2 % / Biso Wilson estimate: 30.72 Å2 / CC1/2: 0.999 / Net I/σ(I): 17.5
Reflection shellResolution: 1.799→1.864 Å / Num. unique obs: 20933 / CC1/2: 0.602 / % possible all: 98.12

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Processing

Software
NameVersionClassification
PHENIX1.15.2_3472refinement
XDSdata reduction
Aimlessdata scaling
pointlessdata scaling
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1yt3

1yt3


Resolution: 1.8→64.39 Å / SU ML: 0.1836 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 18.7349
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.1711 10608 5 %
Rwork0.1509 201387 -
obs0.1519 211995 99.21 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 37.17 Å2
Refinement stepCycle: LAST / Resolution: 1.8→64.39 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms13055 376 0 1866 15297
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.006213882
X-RAY DIFFRACTIONf_angle_d0.765318899
X-RAY DIFFRACTIONf_chiral_restr0.05822161
X-RAY DIFFRACTIONf_plane_restr0.00532404
X-RAY DIFFRACTIONf_dihedral_angle_d15.2878417
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.8-1.820.30863730.29456447X-RAY DIFFRACTION95.61
1.82-1.840.2623330.25366736X-RAY DIFFRACTION99.48
1.84-1.860.27513670.24166673X-RAY DIFFRACTION99.29
1.86-1.890.26333340.23736681X-RAY DIFFRACTION99.05
1.89-1.910.26193360.24216662X-RAY DIFFRACTION98.74
1.91-1.940.29423430.2546514X-RAY DIFFRACTION95.98
1.94-1.970.25383220.21046688X-RAY DIFFRACTION99.38
1.97-20.20953150.18936780X-RAY DIFFRACTION99.85
2-2.030.21283220.18246784X-RAY DIFFRACTION99.8
2.03-2.060.22143650.18336713X-RAY DIFFRACTION99.62
2.06-2.10.21383390.18586728X-RAY DIFFRACTION98.74
2.1-2.130.18533850.15586646X-RAY DIFFRACTION99.79
2.13-2.170.19614070.15476697X-RAY DIFFRACTION99.79
2.17-2.220.18493680.15226766X-RAY DIFFRACTION99.87
2.22-2.270.20973700.17876576X-RAY DIFFRACTION98.52
2.27-2.320.20133600.15676723X-RAY DIFFRACTION99.86
2.32-2.380.19343690.15596768X-RAY DIFFRACTION99.85
2.38-2.440.22023500.15836755X-RAY DIFFRACTION99.83
2.44-2.510.19083620.1516701X-RAY DIFFRACTION99.7
2.51-2.60.18563790.14876721X-RAY DIFFRACTION99.59
2.6-2.690.19743230.15296733X-RAY DIFFRACTION98.93
2.69-2.80.1853690.14916667X-RAY DIFFRACTION98.72
2.8-2.920.16913390.14476757X-RAY DIFFRACTION99.83
2.92-3.080.18463220.15216820X-RAY DIFFRACTION99.75
3.08-3.270.18233250.14636749X-RAY DIFFRACTION99.75
3.27-3.520.14573340.14116794X-RAY DIFFRACTION99.71
3.52-3.880.14873360.136786X-RAY DIFFRACTION99.41
3.88-4.440.12274140.11296754X-RAY DIFFRACTION99.56
4.44-5.590.12563820.12616690X-RAY DIFFRACTION98.98
5.59-64.390.14913650.14916878X-RAY DIFFRACTION99.41
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)
10.63654991599-0.0197970507485-0.1155354669340.5986869082470.5687375334011.87615329628-0.002115943817780.09251317002270.061798757005-0.132944552451-0.00555722548240.0693760924787-0.280906202083-0.1687123866330.002779106343010.2861018220710.00894491882976-0.01302361264750.2287160903680.02173615574590.23149835359928.614474673229.660674353513.9194624781
20.903540682628-0.316941456715-0.4489005294970.743744213840.8263319365761.83844662484-0.03408876252470.0968278275394-0.126385932516-0.00348042975881-0.1039636012520.1646685546520.178504515939-0.4235140625420.1046277292110.24077517731-0.0337290343748-0.003424824675270.288735663501-0.01232627802050.28944137079620.394758905618.393329369619.2862620771
31.16645761405-0.034213154252-0.07556494086910.4277631975840.1844010809251.10300376738-0.00920382596049-0.01635809842070.0134277732606-0.004938066730880.03060326364620.0396335485413-0.182139830259-0.00313766250571-0.01720628777180.272179944897-0.0119279885525-0.004083766793820.2120451972090.01642802795040.2309203889735.459215979829.695222582526.7412124925
40.5179027027030.009087241757630.1013599214471.66309890547-0.3480122521460.796680743195-0.0155678464176-0.08242744914760.02831764761430.2654978807540.01286615900550.120946197168-0.0819437815722-0.1087881380780.007206770645570.2973517619230.01704405671330.03505405007680.273804728353-0.0191965338480.21114665723625.024518972621.32771900159.8628454976
50.908654310774-0.06116739384190.04568117281681.72541379802-0.6414362161321.0555722970.06223579412470.0471912864341-0.0551524756594-0.283988392245-0.04273048544310.2261634911530.125407374844-0.136640613276-0.001014444722470.265107881104-0.001622594113010.003404556230940.281489454341-0.009408035181330.2555215767919.427158620311.885275737947.981302214
60.935054010543-0.0873759376742-0.03764428921540.6079250848040.1873171347320.219342753342-0.0205223645671-0.082083917428-0.0713269846460.164275835354-0.006580141345230.0363453513040.063954123664-0.01902896524020.02369808645980.3067996177010.005011292665140.005963663743950.2873937427020.01795751960810.22114045986932.83472866588.027544277459.9356733653
70.5362699288910.13254852670.002047656991852.42166974843-0.2745974419330.5858221842450.003932170487990.0340502905245-0.062103051744-0.1806002660160.02172409027410.2294880987170.114442687599-0.0798676740842-0.02182098185130.278935790618-0.030795471039-0.006159478512140.264212674182-0.06136756049520.27293557909828.8864522677-13.70744766825.46719955368
82.244669226930.2632233421860.343776705513.49537890061-0.2205006718171.919558201290.0664479930302-0.05851480012440.04121863372850.216857360595-0.08884389625840.6487014805350.0624984405935-0.3739667215880.04372353186350.310940688534-0.06810410847170.03270770752460.361315048301-0.03748187306420.40782710934320.1271974104-18.852027470116.791265867
90.700755909762-0.1424886746980.05575747297171.139097303-0.1890347983140.3665993310320.009519727420610.0380578381753-0.0492813224474-0.1648413282490.008078848348640.01808719241260.0617307770613-0.00366274783419-0.01703061676880.282624752989-0.01756024623540.0243162969640.285009749794-0.07020764892640.26838482512737.1886273068-3.585062913614.90808389307
100.9379821188090.01829180947970.288281095340.690625036250.4582792272791.91773663768-0.0921143159077-0.09673410872420.0965114770493-0.01236935977080.0982904678114-0.0870983188162-0.3587669469490.224925389346-0.005401445899890.306942550036-0.0608781415361-0.02491937922480.324448144272-0.02866847225060.26835836438260.601353319135.157289625839.6752947991
110.8913392380.153745008232-0.3160709176740.651763164662-0.1626756218551.49793288898-0.0363119066488-0.116063668433-0.1317195437990.03098255470620.105455893469-0.175392105720.1840647202860.634161061194-0.04180151237970.2389760924490.00711417826136-0.03022483868170.429830369494-0.01627907245190.32290685202268.455919661822.257291187839.3622574764
121.06905234325-0.140935052860.2686336912750.3064139239820.2818193026110.916211889107-0.0545816352739-0.02937675922620.0265608034493-0.03332729171820.0758070698921-0.116433537143-0.1345146927190.162728010538-0.02868551454310.266658094351-0.04768356478570.002205575510140.266755650213-0.005809281380770.24118773296853.957089459829.7107517727.7972363144
130.3738865836260.0181771096017-0.2366395990750.4269199484460.1182180956631.5898609828-0.00242187979521-0.0334659121107-0.1041475132440.07122704952690.0343801363160.09285021541730.215200488367-0.159589968294-0.03834067903950.356247686413-0.02652044995440.01105450348820.2430048426130.06504591393540.32547917625526.2486037887-25.495089682749.6585120607
140.720218459899-0.0801540474698-0.005431776556350.7109766677740.7599379577372.013017959710.07698308176380.05128935240450.103205706023-0.09493340579380.02104486585990.194988573159-0.27160657376-0.434306602771-0.1573852851040.3311693431650.006576013678960.01339866856770.3154318886820.09572388856230.39342040510818.7377225975-14.449886879442.9606933624
150.771132852962-0.09438478414090.1389297128560.427617812066-0.08124720775641.343293626790.01686478360420.0434548636315-0.119103253570.02870837087040.0491057437973-0.02695891475110.290906576743-0.0139699957954-0.05072883501220.3410671073680.0009232634617220.001283735807690.2228497709760.04015426006570.3237042968834.857640244-25.545390693837.8689759536
160.378319874031-0.2701314305950.01155519999881.67203690302-0.4706571864990.7256308360070.00349474547772-0.198950769662-0.1394988735080.459536493436-0.0256865069247-0.174184388920.04104966066840.1311365933250.009589689963320.3868280041820.029247358265-0.1031680114890.3933714867620.07295396710550.3518241323558.73115702-3.0494965869167.1074135517
170.436014483379-0.07488508687-0.141951395191.757192118190.2117115147910.5451801182430.0606929461074-0.0611520197316-0.143710035306-0.157709878864-0.0865286521413-0.4711698773680.1047571067810.337357263630.02187294069820.2958841822030.0463653285025-0.05818624512620.4405238913440.06055137045050.47343822934766.9127421052-1.3372184949454.3748279817
180.822598930195-0.0921404018183-0.0864372718180.976661297911-0.2191429772020.4110381792980.0347152785041-0.118466340552-0.1228651585120.225084465059-0.0430243698615-0.184623931757-0.02125013001840.1849799586410.004518324726270.3203668143480.00589609053562-0.04939634348730.3402452491490.03092804508970.27533700799152.65156953227.4894749487961.2121434703
190.5700697679190.2383419118370.1892627082991.927509807520.1533486993780.456138504809-0.146633061180.20007765247-0.0812170419951-0.5394652757570.234800900663-0.417643826869-0.05724939594110.255681904133-0.08202249782720.335007336614-0.0807746971020.1282876928060.424500218544-0.09623673106280.36230497894563.69667261547.547900040411.94611136262
200.6915242262820.178746348275-0.1322385350691.544335294730.3535876679810.7990333974970.0239149742266-0.0377549401455-0.1138575640420.1784096810210.0775433689349-0.578863986668-0.02075739981450.366389310842-0.08173076407430.244303741989-0.0100712817122-0.00631813638780.502992877177-0.1072866847120.53410812469370.0660403736.2121717859715.9322048722
210.9818613027270.4073471785260.05071090125121.41579879860.03458431396490.73540990189-0.147271148422-0.043360068468-0.0280606195722-0.1578098616030.161750771598-0.3313327397930.1177717533560.24880452706-0.01735114870310.275854115968-0.0009759852892950.06247405406430.346117328417-0.09198255604720.34944038589457.0110323573-3.338713379516.90749060733
220.6089108256920.269798402897-0.448145291040.380290994751-0.0512755875821.60380285055-0.1438494165210.0193894712646-0.390203789104-0.0184994441882-0.0415918160523-0.3227962697330.5654704611750.2730202845170.1949690696970.4433024187850.1464454071670.04790769183490.3707424281290.01741603776930.57899951981261.8643911097-30.118768963529.5330078163
230.6296358448820.292714880618-0.0925986046990.773599593614-0.3840602997192.07712151634-0.0955092209084-0.0590159026722-0.204375150374-0.0476267856042-0.0848929070238-0.391872973065-0.1265470148670.5717706866960.08729789356330.3070033103360.08801624283670.001021676861160.5285749679890.03503322316590.61301505361669.3526468481-17.050535081731.0164227439
240.7126270280110.181419316146-0.3292775774120.394443207290.2323131433991.10716636895-0.0513888348767-0.0156131122677-0.07520552500820.127361056506-0.0182509109602-0.3066525582430.2834776899140.2440622625010.06952859010910.3504881709370.0914640414928-0.0202164725530.2910170265010.05541342185750.42396192061654.9988625831-24.875831276739.4571047181
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(chain A and resid 1:114)
2X-RAY DIFFRACTION2(chain A and resid 115:152)
3X-RAY DIFFRACTION3(chain A and resid 153:206)
4X-RAY DIFFRACTION4(chain C and resid 2:109)
5X-RAY DIFFRACTION5(chain C and resid 110:151)
6X-RAY DIFFRACTION6(chain C and resid 152:206)
7X-RAY DIFFRACTION7(chain E and resid 2:131)
8X-RAY DIFFRACTION8(chain E and resid 132:151)
9X-RAY DIFFRACTION9(chain E and resid 152:206)
10X-RAY DIFFRACTION10(chain G and resid 2:113)
11X-RAY DIFFRACTION11(chain G and resid 114:152)
12X-RAY DIFFRACTION12(chain G and resid 153:206)
13X-RAY DIFFRACTION13(chain I and resid 2:114)
14X-RAY DIFFRACTION14(chain I and resid 115:152)
15X-RAY DIFFRACTION15(chain I and resid 153:206)
16X-RAY DIFFRACTION16(chain K and resid 2:113)
17X-RAY DIFFRACTION17(chain K and resid 114:148)
18X-RAY DIFFRACTION18(chain K and resid 149:206)
19X-RAY DIFFRACTION19(chain M and resid 3:113)
20X-RAY DIFFRACTION20(chain M and resid 114:149)
21X-RAY DIFFRACTION21(chain M and resid 150:206)
22X-RAY DIFFRACTION22(chain O and resid 3:114)
23X-RAY DIFFRACTION23(chain O and resid 115:148)
24X-RAY DIFFRACTION24(chain O and resid 149:206)

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