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- PDB-6yns: CaM-P458 complex (crystal form 2) -

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Basic information

Entry
Database: PDB / ID: 6yns
TitleCaM-P458 complex (crystal form 2)
Components
  • Bifunctional adenylate cyclase toxin/hemolysin CyaA
  • Calmodulin-1
KeywordsMETAL BINDING PROTEIN / Toxin / CyaA
Function / homology
Function and homology information


calcium- and calmodulin-responsive adenylate cyclase activity / CaM pathway / Cam-PDE 1 activation / Sodium/Calcium exchangers / channel activity / Calmodulin induced events / Reduction of cytosolic Ca++ levels / Activation of Ca-permeable Kainate Receptor / CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde / Loss of phosphorylation of MECP2 at T308 ...calcium- and calmodulin-responsive adenylate cyclase activity / CaM pathway / Cam-PDE 1 activation / Sodium/Calcium exchangers / channel activity / Calmodulin induced events / Reduction of cytosolic Ca++ levels / Activation of Ca-permeable Kainate Receptor / CREB1 phosphorylation through the activation of CaMKII/CaMKK/CaMKIV cascasde / Loss of phosphorylation of MECP2 at T308 / CREB1 phosphorylation through the activation of Adenylate Cyclase / PKA activation / negative regulation of high voltage-gated calcium channel activity / CaMK IV-mediated phosphorylation of CREB / Glycogen breakdown (glycogenolysis) / negative regulation of calcium ion export across plasma membrane / organelle localization by membrane tethering / Activation of RAC1 downstream of NMDARs / regulation of cardiac muscle cell action potential / mitochondrion-endoplasmic reticulum membrane tethering / CLEC7A (Dectin-1) induces NFAT activation / autophagosome membrane docking / positive regulation of ryanodine-sensitive calcium-release channel activity / Negative regulation of NMDA receptor-mediated neuronal transmission / regulation of cell communication by electrical coupling involved in cardiac conduction / Unblocking of NMDA receptors, glutamate binding and activation / negative regulation of peptidyl-threonine phosphorylation / Synthesis of IP3 and IP4 in the cytosol / Phase 0 - rapid depolarisation / protein phosphatase activator activity / RHO GTPases activate PAKs / positive regulation of cyclic-nucleotide phosphodiesterase activity / positive regulation of phosphoprotein phosphatase activity / Long-term potentiation / Ion transport by P-type ATPases / Uptake and function of anthrax toxins / Calcineurin activates NFAT / Regulation of MECP2 expression and activity / catalytic complex / DARPP-32 events / detection of calcium ion / negative regulation of ryanodine-sensitive calcium-release channel activity / Smooth Muscle Contraction / RHO GTPases activate IQGAPs / regulation of cardiac muscle contraction / calcium channel inhibitor activity / cellular response to interferon-beta / regulation of cardiac muscle contraction by regulation of the release of sequestered calcium ion / Protein methylation / voltage-gated potassium channel complex / Activation of AMPK downstream of NMDARs / eNOS activation / regulation of release of sequestered calcium ion into cytosol by sarcoplasmic reticulum / regulation of calcium-mediated signaling / positive regulation of protein dephosphorylation / titin binding / regulation of ryanodine-sensitive calcium-release channel activity / Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation / Ion homeostasis / positive regulation of protein autophosphorylation / sperm midpiece / calcium channel complex / substantia nigra development / adenylate cyclase activator activity / Ras activation upon Ca2+ influx through NMDA receptor / regulation of heart rate / protein serine/threonine kinase activator activity / sarcomere / FCERI mediated Ca+2 mobilization / FCGR3A-mediated IL10 synthesis / VEGFR2 mediated vascular permeability / positive regulation of peptidyl-threonine phosphorylation / Antigen activates B Cell Receptor (BCR) leading to generation of second messengers / VEGFR2 mediated cell proliferation / regulation of cytokinesis / Translocation of SLC2A4 (GLUT4) to the plasma membrane / spindle microtubule / RAF activation / positive regulation of receptor signaling pathway via JAK-STAT / positive regulation of protein serine/threonine kinase activity / Transcriptional activation of mitochondrial biogenesis / Stimuli-sensing channels / spindle pole / cellular response to type II interferon / response to calcium ion / RAS processing / calcium-dependent protein binding / Inactivation, recovery and regulation of the phototransduction cascade / Signaling by RAF1 mutants / Signaling by moderate kinase activity BRAF mutants / Paradoxical activation of RAF signaling by kinase inactive BRAF / Signaling downstream of RAS mutants / G2/M transition of mitotic cell cycle / Signaling by BRAF and RAF1 fusions / Platelet degranulation / myelin sheath / Ca2+ pathway / toxin activity / RAF/MAP kinase cascade / killing of cells of another organism
Similarity search - Function
Haemolysin-type calcium binding-related / Haemolysin-type calcium binding protein related domain / RTX, pore-forming domain / N-terminal domain in RTX protein / RTX toxin determinant A / Anthrax toxin, edema factor, central / Anthrax toxin, edema factor, C-terminal / Anthrax toxin, edema factor, central domain superfamily / Anthrax toxin LF subunit / Hemolysin-type calcium-binding conserved site ...Haemolysin-type calcium binding-related / Haemolysin-type calcium binding protein related domain / RTX, pore-forming domain / N-terminal domain in RTX protein / RTX toxin determinant A / Anthrax toxin, edema factor, central / Anthrax toxin, edema factor, C-terminal / Anthrax toxin, edema factor, central domain superfamily / Anthrax toxin LF subunit / Hemolysin-type calcium-binding conserved site / Hemolysin-type calcium-binding region signature. / RTX calcium-binding nonapeptide repeat / RTX calcium-binding nonapeptide repeat (4 copies) / Serralysin-like metalloprotease, C-terminal / EF-hand domain pair / EF-hand, calcium binding motif / EF-Hand 1, calcium-binding site / EF-hand calcium-binding domain. / EF-hand calcium-binding domain profile. / EF-hand domain / EF-hand domain pair
Similarity search - Domain/homology
Cyclolysin / Calmodulin-1
Similarity search - Component
Biological speciesHomo sapiens (human)
Bordetella pertussis (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.94 Å
AuthorsMechaly, A.E. / Voegele, A. / Haouz, A. / Chenal, A.
Funding support France, 1items
OrganizationGrant numberCountry
Centre National de la Recherche Scientifique (CNRS) France
CitationJournal: Adv Sci / Year: 2021
Title: A High-Affinity Calmodulin-Binding Site in the CyaA Toxin Translocation Domain is Essential for Invasion of Eukaryotic Cells.
Authors: Voegele, A. / Sadi, M. / O'Brien, D.P. / Gehan, P. / Raoux-Barbot, D. / Davi, M. / Hoos, S. / Brule, S. / Raynal, B. / Weber, P. / Mechaly, A. / Haouz, A. / Rodriguez, N. / Vachette, P. / ...Authors: Voegele, A. / Sadi, M. / O'Brien, D.P. / Gehan, P. / Raoux-Barbot, D. / Davi, M. / Hoos, S. / Brule, S. / Raynal, B. / Weber, P. / Mechaly, A. / Haouz, A. / Rodriguez, N. / Vachette, P. / Durand, D. / Brier, S. / Ladant, D. / Chenal, A.
History
DepositionApr 14, 2020Deposition site: PDBE / Processing site: PDBE
Revision 1.0Mar 17, 2021Provider: repository / Type: Initial release
Revision 1.1Mar 24, 2021Group: Database references / Category: citation_author / Item: _citation_author.name
Revision 1.2May 26, 2021Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.3Jan 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 / struct_ncs_dom_lim
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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: Calmodulin-1
B: Calmodulin-1
C: Calmodulin-1
D: Calmodulin-1
E: Calmodulin-1
F: Calmodulin-1
G: Calmodulin-1
H: Calmodulin-1
I: Calmodulin-1
J: Calmodulin-1
K: Calmodulin-1
L: Calmodulin-1
N: Bifunctional adenylate cyclase toxin/hemolysin CyaA
O: Bifunctional adenylate cyclase toxin/hemolysin CyaA
Q: Bifunctional adenylate cyclase toxin/hemolysin CyaA
R: Bifunctional adenylate cyclase toxin/hemolysin CyaA
S: Bifunctional adenylate cyclase toxin/hemolysin CyaA
T: Bifunctional adenylate cyclase toxin/hemolysin CyaA
U: Bifunctional adenylate cyclase toxin/hemolysin CyaA
V: Bifunctional adenylate cyclase toxin/hemolysin CyaA
W: Bifunctional adenylate cyclase toxin/hemolysin CyaA
X: Bifunctional adenylate cyclase toxin/hemolysin CyaA
Y: Bifunctional adenylate cyclase toxin/hemolysin CyaA
Z: Bifunctional adenylate cyclase toxin/hemolysin CyaA
a: Bifunctional adenylate cyclase toxin/hemolysin CyaA
b: Bifunctional adenylate cyclase toxin/hemolysin CyaA
c: Bifunctional adenylate cyclase toxin/hemolysin CyaA
d: Bifunctional adenylate cyclase toxin/hemolysin CyaA
e: Bifunctional adenylate cyclase toxin/hemolysin CyaA
f: Bifunctional adenylate cyclase toxin/hemolysin CyaA
g: Bifunctional adenylate cyclase toxin/hemolysin CyaA
h: Bifunctional adenylate cyclase toxin/hemolysin CyaA
i: Bifunctional adenylate cyclase toxin/hemolysin CyaA
j: Bifunctional adenylate cyclase toxin/hemolysin CyaA
k: Bifunctional adenylate cyclase toxin/hemolysin CyaA
l: Bifunctional adenylate cyclase toxin/hemolysin CyaA
hetero molecules


Theoretical massNumber of molelcules
Total (without water)261,88865
Polymers260,72636
Non-polymers1,16229
Water0
1
A: Calmodulin-1
C: Calmodulin-1
N: Bifunctional adenylate cyclase toxin/hemolysin CyaA
Q: Bifunctional adenylate cyclase toxin/hemolysin CyaA
a: Bifunctional adenylate cyclase toxin/hemolysin CyaA
c: Bifunctional adenylate cyclase toxin/hemolysin CyaA
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,69512
Polymers43,4546
Non-polymers2406
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Calmodulin-1
K: Calmodulin-1
O: Bifunctional adenylate cyclase toxin/hemolysin CyaA
Y: Bifunctional adenylate cyclase toxin/hemolysin CyaA
b: Bifunctional adenylate cyclase toxin/hemolysin CyaA
k: Bifunctional adenylate cyclase toxin/hemolysin CyaA
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,77514
Polymers43,4546
Non-polymers3218
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
D: Calmodulin-1
E: Calmodulin-1
R: Bifunctional adenylate cyclase toxin/hemolysin CyaA
S: Bifunctional adenylate cyclase toxin/hemolysin CyaA
d: Bifunctional adenylate cyclase toxin/hemolysin CyaA
e: Bifunctional adenylate cyclase toxin/hemolysin CyaA
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,61510
Polymers43,4546
Non-polymers1604
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
F: Calmodulin-1
G: Calmodulin-1
T: Bifunctional adenylate cyclase toxin/hemolysin CyaA
U: Bifunctional adenylate cyclase toxin/hemolysin CyaA
f: Bifunctional adenylate cyclase toxin/hemolysin CyaA
g: Bifunctional adenylate cyclase toxin/hemolysin CyaA
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,61510
Polymers43,4546
Non-polymers1604
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
H: Calmodulin-1
I: Calmodulin-1
V: Bifunctional adenylate cyclase toxin/hemolysin CyaA
W: Bifunctional adenylate cyclase toxin/hemolysin CyaA
h: Bifunctional adenylate cyclase toxin/hemolysin CyaA
i: Bifunctional adenylate cyclase toxin/hemolysin CyaA
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,61510
Polymers43,4546
Non-polymers1604
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
J: Calmodulin-1
L: Calmodulin-1
X: Bifunctional adenylate cyclase toxin/hemolysin CyaA
Z: Bifunctional adenylate cyclase toxin/hemolysin CyaA
j: Bifunctional adenylate cyclase toxin/hemolysin CyaA
l: Bifunctional adenylate cyclase toxin/hemolysin CyaA
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,5759
Polymers43,4546
Non-polymers1203
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)97.001, 106.974, 221.635
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Space group name HallP2ac2ab
Symmetry operation#1: x,y,z
#2: x+1/2,-y+1/2,-z
#3: -x,y+1/2,-z+1/2
#4: -x+1/2,-y,z+1/2
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
41
51
61
71
81
91
101
111
121
12
22
32
42
52
62
72
82
92
102
112
122
132
142
152
162
172
182
192
202
212
222
232
242

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
111GLUGLUMETMET(chain 'A' and (resid 11 through 73 or resid 81 through 146))AA11 - 7211 - 72
121SERSERMETMET(chain 'A' and (resid 11 through 73 or resid 81 through 146))AA81 - 14581 - 145
231GLUGLUMETMET(chain 'B' and (resid 11 through 73 or resid 81 through 146))BB11 - 7211 - 72
241SERSERMETMET(chain 'B' and (resid 11 through 73 or resid 81 through 146))BB81 - 14581 - 145
351GLUGLUMETMET(chain 'C' and (resid 11 through 73 or resid 81 through 146))CC11 - 7211 - 72
361SERSERMETMET(chain 'C' and (resid 11 through 73 or resid 81 through 146))CC81 - 14581 - 145
471GLUGLUMETMET(chain 'D' and (resid 11 through 73 or resid 81 through 146))DD11 - 7211 - 72
481SERSERMETMET(chain 'D' and (resid 11 through 73 or resid 81 through 146))DD81 - 14581 - 145
591GLUGLUMETMET(chain 'E' and (resid 11 through 73 or resid 81 through 146))EE11 - 7211 - 72
5101SERSERMETMET(chain 'E' and (resid 11 through 73 or resid 81 through 146))EE81 - 14581 - 145
6111GLUGLUMETMET(chain 'F' and (resid 11 through 73 or resid 81 through 146))FF11 - 7211 - 72
6121SERSERMETMET(chain 'F' and (resid 11 through 73 or resid 81 through 146))FF81 - 14581 - 145
7131GLUGLUMETMET(chain 'G' and (resid 11 through 73 or resid 81 through 146))GG11 - 7211 - 72
7141SERSERMETMET(chain 'G' and (resid 11 through 73 or resid 81 through 146))GG81 - 14581 - 145
8151GLUGLUMETMET(chain 'H' and (resid 11 through 73 or resid 81 through 146))HH11 - 7211 - 72
8161SERSERMETMET(chain 'H' and (resid 11 through 73 or resid 81 through 146))HH81 - 14581 - 145
9171GLUGLUMETMET(chain 'I' and (resid 11 through 73 or resid 81 through 146))II11 - 7211 - 72
9181SERSERMETMET(chain 'I' and (resid 11 through 73 or resid 81 through 146))II81 - 14581 - 145
10191GLUGLUMETMET(chain 'J' and resid 11 through 146)JJ11 - 7211 - 72
10201SERSERMETMET(chain 'J' and resid 11 through 146)JJ81 - 14581 - 145
11211GLUGLUMETMET(chain 'K' and (resid 11 through 73 or resid 81 through 146))KK11 - 7211 - 72
11221SERSERMETMET(chain 'K' and (resid 11 through 73 or resid 81 through 146))KK81 - 14581 - 145
12231GLUGLUMETMET(chain 'L' and (resid 11 through 73 or resid 81 through 146))LL11 - 7211 - 72
12241SERSERMETMET(chain 'L' and (resid 11 through 73 or resid 81 through 146))LL81 - 14581 - 145
1252ARGARGHISHIS(chain 'N' and resid 461 through 478)NM461 - 4774 - 20
2262ARGARGHISHIS(chain 'O' and resid 461 through 478)ON461 - 4774 - 20
3272ARGARGHISHIS(chain 'Q' and resid 461 through 478)QO461 - 4774 - 20
4282ARGARGHISHIS(chain 'R' and resid 461 through 478)RP461 - 4774 - 20
5292ARGARGHISHIS(chain 'S' and resid 461 through 478)SQ461 - 4774 - 20
6302ARGARGHISHIS(chain 'T' and resid 461 through 478)TR461 - 4774 - 20
7312ARGARGHISHIS(chain 'U' and resid 461 through 478)US461 - 4774 - 20
8322ARGARGHISHIS(chain 'V' and resid 461 through 478)VT461 - 4774 - 20
9332ARGARGHISHIS(chain 'W' and resid 461 through 478)WU461 - 4774 - 20
10342ARGARGHISHIS(chain 'X' and resid 461 through 478)XV461 - 4774 - 20
11352ARGARGHISHIS(chain 'Y' and resid 461 through 478)YW461 - 4774 - 20
12362ARGARGHISHIS(chain 'Z' and resid 461 through 478)ZX461 - 4774 - 20
13372ARGARGHISHIS(chain 'a' and resid 461 through 478)aY461 - 4774 - 20
14382ARGARGHISHIS(chain 'b' and resid 461 through 478)bZ461 - 4774 - 20
15392ARGARGHISHIS(chain 'c' and resid 461 through 478)cAA461 - 4774 - 20
16402ARGARGHISHIS(chain 'd' and resid 461 through 478)dBA461 - 4774 - 20
17412ARGARGHISHIS(chain 'e' and resid 461 through 478)eCA461 - 4774 - 20
18422ARGARGHISHIS(chain 'f' and resid 461 through 478)fDA461 - 4774 - 20
19432ARGARGHISHIS(chain 'g' and resid 461 through 478)gEA461 - 4774 - 20
20442ARGARGHISHIS(chain 'h' and resid 461 through 478)hFA461 - 4774 - 20
21452ARGARGHISHIS(chain 'i' and resid 461 through 478)iGA461 - 4774 - 20
22462ARGARGHISHIS(chain 'j' and resid 461 through 478)jHA461 - 4774 - 20
23472ARGARGHISHIS(chain 'k' and resid 461 through 478)kIA461 - 4774 - 20
24482ARGARGHISHIS(chain 'l' and resid 461 through 478)lJA461 - 4774 - 20

NCS ensembles :
ID
1
2

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Components

#1: Protein
Calmodulin-1 /


Mass: 16721.350 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: CALM1, CALM, CAM, CAM1 / Production host: Escherichia coli (E. coli) / References: UniProt: P0DP23
#2: Protein/peptide ...
Bifunctional adenylate cyclase toxin/hemolysin CyaA / Cyclolysin


Mass: 2502.894 Da / Num. of mol.: 24 / Source method: obtained synthetically / Source: (synth.) Bordetella pertussis (bacteria) / References: UniProt: A0A380ZZA1
#3: Chemical...
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 29 / Source method: obtained synthetically / Formula: Ca
Has ligand of interestN

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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: 2.21 Å3/Da / Density % sol: 44.22 %
Crystal growTemperature: 300 K / Method: vapor diffusion
Details: 0.2M of MgCl2 0.1M HEPES-HCl pH 7.5 25% (w/v) PEG3350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: MASSIF-1 / Wavelength: 0.966 Å
DetectorType: DECTRIS PILATUS 300K / Detector: PIXEL / Date: May 7, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.966 Å / Relative weight: 1
ReflectionResolution: 3.938→88.86 Å / Num. obs: 21073 / % possible obs: 99.54 % / Redundancy: 6.6 % / Biso Wilson estimate: 110.61 Å2 / CC1/2: 0.997 / CC star: 0.999 / Rmerge(I) obs: 0.1886 / Rrim(I) all: 0.2046 / Net I/σ(I): 8.15
Reflection shellResolution: 3.938→4.079 Å / Rmerge(I) obs: 0.736 / Mean I/σ(I) obs: 3.03 / Num. unique obs: 2063 / CC1/2: 0.875 / CC star: 0.966 / Rrim(I) all: 0.794

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Processing

Software
NameVersionClassification
autoPROCdata reduction
Aimlessdata scaling
PHASERphasing
BUSTERrefinement
PHENIX1.14_3260refinement
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1CTR

1ctr


Resolution: 3.94→88.86 Å / SU ML: 0.5247 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 34.6421
RfactorNum. reflection% reflection
Rfree0.2841 1074 5.11 %
Rwork0.2215 --
obs0.2248 21006 99.54 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 113.81 Å2
Refinement stepCycle: LAST / Resolution: 3.94→88.86 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms17055 0 29 0 17084
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.016317219
X-RAY DIFFRACTIONf_angle_d1.734223124
X-RAY DIFFRACTIONf_chiral_restr0.0832568
X-RAY DIFFRACTIONf_plane_restr0.01163117
X-RAY DIFFRACTIONf_dihedral_angle_d2.084810440
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.94-4.120.32451240.2492463X-RAY DIFFRACTION99.77
4.12-4.330.34611280.23232447X-RAY DIFFRACTION99.84
4.33-4.610.31161190.22442490X-RAY DIFFRACTION100
4.61-4.960.33581510.23012441X-RAY DIFFRACTION99.81
4.96-5.460.33631590.24772449X-RAY DIFFRACTION99.89
5.46-6.250.35481330.27982498X-RAY DIFFRACTION99.73
6.25-7.880.24791360.22442521X-RAY DIFFRACTION99.66
7.88-88.860.19961240.17972623X-RAY DIFFRACTION97.76
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)
1-0.3486433440340.6236109427240.7054123406513.390717304892.940694394823.675031369460.09401735411790.102274504461-0.02136670673540.3564164042120.245860385488-0.4251983669140.3530611826440.558287679341-0.2992424379490.648083139014-0.11273180871-0.2312128564570.7369035217920.01324972391650.76502494873662.6675987883103.49114645858.8622917743
20.646576549136-0.0805348745552-1.839867006953.845105879454.058485741433.448442747480.0624835262970.241876677696-0.3208177979690.398120410884-0.33575366351-0.4555220684870.3173225972470.1484262824020.1670230810850.5546962874980.115899772447-0.01086197897990.6980565794350.002375847299010.70194396610914.3688661591115.13955387452.4842337972
30.3899702628640.691608753932-0.6675319082141.61144861901-1.653700291937.486921580960.3136228861850.05705365725140.109862168985-0.1677635389860.494974881660.473369834404-0.407412636947-0.580559062935-0.5400959021920.58284045601-0.04747336501450.080514177220.721836574182-0.003596385237121.1608939568639.6958553008111.08773108160.1610531642
41.58896353243-0.390911836549-0.661362072242.88119773043-2.306640932641.85911888152-0.0291463967438-0.0780375314874-0.0003434477890510.7577590220280.145664477449-0.278360646542-0.06624263069540.473065776803-0.2027814372321.15970212359-0.121568358248-0.05550359550481.14445733955-0.05693395357390.73613432870710.8500464424134.44237781592.6325125825
51.447080425490.781334192189-0.0782834776682.71453118093-0.3480894612753.704426694320.100337071047-0.3898045176540.3251748405890.3951579614630.1565071103060.849725440375-1.00287497769-0.652515303695-0.2198660755240.8250867594260.1858707195070.1090972265550.9205668655940.03528774590041.00758965495-11.9799220122137.13190228185.8534741474
61.98852497385-0.3071780319240.8454389195863.11463107190.775517148761.9129207150.446921277426-0.4191071663160.0236244266910.716271173514-0.4727441116970.6117121707430.0804144343158-0.5605553790520.05668340325511.30542242296-0.1726308809040.2542577480391.339934840040.01914444171870.92214970494638.0311120736138.26318067492.5368478446
71.17324486715-0.9643217509220.0277033389393.015658939380.5297474721954.29445427423-0.0292706894027-0.295251650925-0.1314721788540.9208215800520.369581100535-0.6969588683840.2375964817730.709469021635-0.378041293970.6416396663990.0405986794083-0.2097695118550.955041910524-0.08871375926650.88942375785860.7534348756135.39202915685.6182221218
82.122167017611.92812881316-1.783919289482.06429274097-1.454961112254.94630553967-0.114643493342-0.4916460164710.07561157275490.519994692024-0.0852209884917-0.9500213671980.08928704787280.4690979014340.1030510259651.126089952110.108979900367-0.0947150156781.16744531533-0.07705962916541.162299116813.529813941980.765419920387.6328657183
9-0.226879856885-0.7146390375670.03469128440813.18614241809-1.7196807157-0.198204430269-0.369123729604-0.1319524219690.2125729231931.771801944450.1907037576130.318167883654-0.134227087919-0.2383900276080.1148012482721.62580243867-0.147324534813-0.06949570913411.11910776804-0.03110604066420.904039894783-11.706377617887.209814499192.8894568428
10-0.5696106228140.4149623807110.8073928806082.002652918580.5258916174262.50368210953-0.0163859712283-0.2610795532470.08047059947710.347089775948-0.2632203786830.389659971054-0.0779174460666-0.5532869087720.2559068988121.012147721740.160430005180.04360210401491.07752835395-0.07812944900251.3855643971435.343299030983.088916108487.3835149338
111.25484553714-1.53654385224-0.007520573890313.67369507275-1.671443186693.67710591295-0.0136415276119-0.255003375012-0.118570886019-0.1601694103810.1342598319630.2761419873680.470590046298-0.645229743841-0.1746637117920.7364940156550.0508110228869-0.1721377826620.989607366625-0.1633037350920.961705571204-8.82568447113107.49357110951.2558580656
120.71141703331-0.2537268374610.8480070251832.353363239270.579446151235-0.474290687315-0.431387726508-0.369462642713-0.04749914383681.642749833320.652917922395-0.733358528596-0.2008951136180.305785674965-0.107702566681.688798856940.0112739039732-0.09263663747981.24587514221-0.03961375212850.98833052109760.466990543376.996958858192.8305067161
139.564800183470.131680919858-1.040804855812.281038262230.4668913024964.291813827121.003994766180.318318909161-0.04238796862410.445788103277-0.0487147289014-0.482486421205-0.3516230769730.256401436881-0.9320646715520.953470190210.0258422699641-0.1239206714670.419911270035-0.08153909320540.9732003276951.4987816479111.94779555363.8061004607
142.126389377620.2845680130050.4970464741675.47949792462-0.605990748373.93390486228-0.285439336075-2.13013273982-0.2904813141510.183598093072-0.6070409798581.04881230035-0.363926068033-1.394529003270.8522421980670.607742929396-8.19590514536E-50.07061395630740.893406484458-0.5551342451291.025213112291.5860868139106.15457112747.1630381654
152.00192631699-3.20913921454-1.531138209653.11802413064-1.026349313584.35635274502-0.209436410910.66480832773-0.182391066675-0.1621545370020.05523612415140.2102120347980.443376864479-0.3255248914990.2537153689590.855924073434-0.109980655827-0.1208422883720.742242789037-0.2512801789750.62573943691950.5932591622102.62894319263.0211374892
162.128011355022.041504555375.084434732162.094637048171.615832093883.12568426461-0.390318466237-1.142389132110.22671155943-0.3851397905950.06777995589760.969486820335-0.143508709619-0.509641701078-0.03606827414161.499182951780.2390850149030.123877190170.6761469555490.1452558265161.08979063719-1.7707259881141.64525503885.8671758886
172.1337908158-3.826996102770.2303388681934.730844283-2.041497280933.814881959410.4889851312811.4853340687-0.4778495206231.13062095853-0.812494481566-0.301935544426-0.218420256470.3359563827720.1211078077710.84980397299-0.0213338908402-0.0135666807590.604890843031-0.06304203038530.845829675039-0.419161967816137.60409704895.4435873031
188.221002896880.536330681561-1.830795678574.45978187808-1.259258481694.113007994670.874898122826-0.878374095197-0.9073914365650.178870807685-0.882306473076-0.175245540370.526741374467-0.7747686730290.06211785545020.656594801905-0.214247470518-0.07752705165171.103126869790.02316201103730.62466968601150.3917791594131.2060347585.9578971606
192.05445987723-4.58372574885-0.04979465052873.488950103972.054760209472.48330162548-1.269961915791.224875284931.424085916830.2180199873680.2116189734480.931276344719-0.477419234605-0.6045194832040.4297614793080.911374600171-0.06353096997010.1532275814490.9286539066630.2227069621680.45047379420950.0345207144135.47874877694.963719934
209.870109904910.06688390224160.1901314816673.422331120380.4778140648745.30480709010.609124402426-0.2589900401970.72017197238-0.178052849554-0.9665137597230.03733521208721.55874467633-1.513669049510.03705290024671.59660333622-0.266246888769-0.3320936096010.859221670129-0.1585035761160.892443660766-0.32285447152276.792950456599.8605945689
218.726031173810.0789076939461-1.489958916836.504408628030.8397872193246.22387351711-1.667685216150.2892897043941.51265184545-0.145153807892-2.728240789140.5783944095189.70419817637E-5-0.9552986629141.138340841731.903322273110.346410620294-0.560130643480.373084953542-0.3970162891210.5334570774723.0190503449377.769606788689.7894955425
221.685694277860.1240390489543.559499267173.985890575241.165469497147.73360117677-0.7760475361882.60276461294-1.73071514514-0.6962030354750.9012017203742.33966306096-1.392879122441.46508646406-0.112725950691.473851346770.3385517807090.2610080411851.776365699690.229860214057-0.81510108767847.529879748184.814768966498.8241147062
232.145217400551.447832333871.719483452845.82669230559-0.6183737772092.92236350278-0.959193269394-2.111159178851.2391342732-0.2683801041770.5733077368060.1001815551870.4440558756230.08327636198930.2074163701650.5059609501010.143634093451-0.03817925683020.572929191112-0.1088652667670.8221877310523.32146435605116.70297291948.1128337317
242.036011303050.9596224121273.212470662563.25814992534-0.3155500765954.9955517799-0.3526168728380.0137701462379-0.550209404334-0.568846363232-0.6935597628810.01349668587370.5604533600230.04539607861690.7718907095891.290090422570.1026395701710.2317138092821.057535959850.0734991938030.90342255078145.888265768286.346391205189.710670403
252.05828875348-2.13619246552.853256920082.67179191890.2111318137453.576496497490.1601464396180.361043160058-1.744967486210.617714481483-0.114716653395-0.1565301818470.2096293896730.441494846577-0.01140322842761.304190797210.0909664095299-0.0861734094540.420349585047-0.07573416722210.55203593270753.1389311869103.17335167141.1778570168
269.217375814850.621011818837-3.896980184573.9164233375-0.133155071083.27091303978-0.838046468252-0.2555822085240.3568693031691.288424630820.162045709462-0.0244997796212-0.1354292601171.065696090330.1325692728630.9105066251010.04941161010560.1848496933770.700878193126-0.0179271752650.3964692635614.78977449054115.49439542970.1194163304
273.15669922103-3.60331320749-1.415935238624.9961184456-1.041725966567.025999474770.953932722139-0.4031557577370.159610225336-0.362186216516-1.09230319111.046923460362.05743843689-1.07520596969-0.1924314635260.899518834131-0.2529431193510.2013679187090.8027839814920.01270944716361.1720080386245.7098041554112.73711920741.966123844
289.62508848970.6082358035515.873541478872.397303727630.1676283330385.184800474350.137407177254-0.901748810869-0.485570635642-0.3861085910520.00736328219081-0.109406679670.5027863356310.420754734996-0.3887771708231.096003664870.1357879916480.05452283806510.573878862047-0.114600725160.671039019463.13364907801116.97238353886.9773019241
292.16860575842-3.886971948951.232621558254.23919761587-0.3538097177674.88709749238-0.00120417174331-1.864871864830.658191628052-0.3436693046110.477548349490.4071134683130.613008093209-0.283582380364-0.2673560742070.5046239390480.128086392293-0.1398705962450.611678375938-0.006662219820030.523676707648-3.71877920931121.02972369678.3054719061
301.995859551010.859177028148-7.391520322492.2574422928-1.359502309925.121500439471.25545831433-1.558331802261.78728355773-0.527423739847-0.3197724395210.381317860871-0.78677093256-1.09299258232-0.849424033271.29655571932-0.0856180309397-0.003342739437120.873804104161-0.1295977784110.49762628577545.5341710637155.43460460986.6868759879
316.70922093368-1.68693850358-1.486906753774.090139028080.6897309823643.2844743003-0.9751750853990.723916498113-0.839124396572-0.550772456260.584754462343-0.8842727596-1.036773047170.5075136409930.1172002289030.9146476427580.0669910780295-0.3416809239530.843638343121-0.2377965182340.22518973058452.4104967625151.36768885577.8441819206
322.02842252833-1.67722808017-0.4316050546841.652768045370.5417708580583.40574001951.55573355366-0.913900971548-1.148987796590.949266790269-0.163154927493-0.00213533364022-1.691954606091.99439914706-0.7623974324291.848876526320.01675417283130.3916285090210.2682150780190.5628814296121.034491262193.61126418549101.07105855379.4638782322
335.626810893110.815808764947-4.073331592532.697853582630.3084060245282.916540915360.7519116762510.5634706716560.418191677382-0.238642952167-0.1312539484390.6396743757470.0482833804971-0.452271987684-0.605731310011.64399201221-0.0899056090595-0.1603558868370.6282378580850.01936614281030.887178240814-4.59441265779105.73891386486.7975177559
342.00264994844-2.644722241010.2531211895253.31525247473-0.5660307817813.128450331160.712228455096-1.132974551060.6379504360422.096163663150.6255285772281.431039608651.31206554958-0.216762484349-0.3944430481421.703621256630.18532241076-0.3256923952180.38881248549-0.4778776079860.95834783518844.720119402164.195280686479.0361150623
357.831569583072.983960765965.241214530634.537743570370.2509023089274.275913859631.013962962630.0419576363476-2.377235654580.7234033448050.523931755365-0.0804073116819-0.201142232929-0.458715697514-0.9004278980961.618866817240.124984456007-0.06404806300060.6485395788480.1285987323930.618487620583-2.69296739267105.90581401469.4389191547
368.185866203511.181295509674.168738019932.9481915166-0.4374170523634.12587637071-0.0644940756684-1.276444808981.18501832414-0.98691042612-0.560068507694-0.543858062612-1.77068666091.78073078440.01944731532761.71375442175-0.258031459850.2408907158630.690756015073-0.3876820727210.77341269995853.249183747159.47681510886.4091019477
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(chain 'A' and resid 6 through 148)
2X-RAY DIFFRACTION2(chain 'B' and resid 8 through 148)
3X-RAY DIFFRACTION3(chain 'C' and resid 5 through 146)
4X-RAY DIFFRACTION4(chain 'D' and resid 5 through 148)
5X-RAY DIFFRACTION5(chain 'E' and resid 5 through 148)
6X-RAY DIFFRACTION6(chain 'F' and resid 5 through 148)
7X-RAY DIFFRACTION7(chain 'G' and resid 6 through 148)
8X-RAY DIFFRACTION8(chain 'H' and resid 11 through 148)
9X-RAY DIFFRACTION9(chain 'I' and resid 5 through 148)
10X-RAY DIFFRACTION10(chain 'J' and resid 11 through 148)
11X-RAY DIFFRACTION11(chain 'K' and resid 5 through 148)
12X-RAY DIFFRACTION12(chain 'L' and resid 6 through 147)
13X-RAY DIFFRACTION13(chain 'N' and resid 459 through 481)
14X-RAY DIFFRACTION14(chain 'O' and resid 458 through 481)
15X-RAY DIFFRACTION15(chain 'Q' and resid 458 through 478)
16X-RAY DIFFRACTION16(chain 'R' and resid 458 through 481)
17X-RAY DIFFRACTION17(chain 'S' and resid 460 through 480)
18X-RAY DIFFRACTION18(chain 'T' and resid 459 through 479)
19X-RAY DIFFRACTION19(chain 'U' and resid 461 through 480)
20X-RAY DIFFRACTION20(chain 'V' and resid 458 through 481)
21X-RAY DIFFRACTION21(chain 'W' and resid 459 through 480)
22X-RAY DIFFRACTION22(chain 'X' and resid 461 through 480)
23X-RAY DIFFRACTION23(chain 'Y' and resid 459 through 480)
24X-RAY DIFFRACTION24(chain 'Z' and resid 459 through 480)
25X-RAY DIFFRACTION25(chain 'a' and resid 458 through 481)
26X-RAY DIFFRACTION26(chain 'b' and resid 458 through 481)
27X-RAY DIFFRACTION27(chain 'c' and resid 458 through 481)
28X-RAY DIFFRACTION28(chain 'd' and resid 458 through 481)
29X-RAY DIFFRACTION29(chain 'e' and resid 458 through 481)
30X-RAY DIFFRACTION30(chain 'f' and resid 458 through 481)
31X-RAY DIFFRACTION31(chain 'g' and resid 458 through 481)
32X-RAY DIFFRACTION32(chain 'h' and resid 458 through 481)
33X-RAY DIFFRACTION33(chain 'i' and resid 458 through 481)
34X-RAY DIFFRACTION34(chain 'j' and resid 458 through 481)
35X-RAY DIFFRACTION35(chain 'k' and resid 458 through 481)
36X-RAY DIFFRACTION36(chain 'l' and resid 458 through 481)

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