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- PDB-3my0: Crystal structure of the ACVRL1 (ALK1) kinase domain bound to LDN... -

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Basic information

Entry
Database: PDB / ID: 3my0
TitleCrystal structure of the ACVRL1 (ALK1) kinase domain bound to LDN-193189
ComponentsSerine/threonine-protein kinase receptor R3
KeywordsTRANSFERASE / Protein Kinase / Serine/threonine-protein kinase receptor / Structural Genomics / Structural Genomics Consortium / SGC
Function / homology
Function and homology information


lymphatic endothelial cell differentiation / regulation of endothelial cell proliferation / negative regulation of endothelial cell differentiation / dorsal aorta morphogenesis / blood vessel maturation / positive regulation of epithelial cell differentiation / venous blood vessel development / transforming growth factor beta receptor activity / positive regulation of chondrocyte differentiation / lymphangiogenesis ...lymphatic endothelial cell differentiation / regulation of endothelial cell proliferation / negative regulation of endothelial cell differentiation / dorsal aorta morphogenesis / blood vessel maturation / positive regulation of epithelial cell differentiation / venous blood vessel development / transforming growth factor beta receptor activity / positive regulation of chondrocyte differentiation / lymphangiogenesis / BMP receptor complex / blood vessel endothelial cell proliferation involved in sprouting angiogenesis / endothelial tube morphogenesis / BMP receptor activity / retina vasculature development in camera-type eye / positive regulation of endothelial cell differentiation / transforming growth factor beta receptor activity, type I / negative regulation of focal adhesion assembly / regulation of blood vessel endothelial cell migration / activin receptor activity, type I / artery development / transmembrane receptor protein serine/threonine kinase activity / receptor protein serine/threonine kinase / activin binding / cellular response to BMP stimulus / Signaling by BMP / positive regulation of bicellular tight junction assembly / positive regulation of BMP signaling pathway / negative regulation of cell adhesion / dorsal/ventral pattern formation / transforming growth factor beta binding / negative regulation of endothelial cell migration / blood circulation / wound healing, spreading of epidermal cells / endocardial cushion morphogenesis / positive regulation of Notch signaling pathway / SMAD binding / negative regulation of endothelial cell proliferation / regulation of DNA replication / negative regulation of blood vessel endothelial cell migration / positive regulation of SMAD protein signal transduction / blood vessel remodeling / BMP signaling pathway / cellular response to transforming growth factor beta stimulus / positive regulation of endothelial cell proliferation / transforming growth factor beta receptor signaling pathway / negative regulation of cell migration / negative regulation of cell growth / cellular response to growth factor stimulus / regulation of blood pressure / positive regulation of angiogenesis / heart development / angiogenesis / in utero embryonic development / cell differentiation / negative regulation of cell population proliferation / negative regulation of gene expression / protein serine/threonine kinase activity / regulation of DNA-templated transcription / protein kinase binding / positive regulation of DNA-templated transcription / cell surface / signal transduction / positive regulation of transcription by RNA polymerase II / ATP binding / metal ion binding / plasma membrane
Similarity search - Function
GS domain / Transforming growth factor beta type I GS-motif / GS domain profile. / GS motif / Ser/Thr protein kinase, TGFB receptor / Snake toxin-like superfamily / Serine-threonine/tyrosine-protein kinase, catalytic domain / Protein tyrosine and serine/threonine kinase / Phosphorylase Kinase; domain 1 / Phosphorylase Kinase; domain 1 ...GS domain / Transforming growth factor beta type I GS-motif / GS domain profile. / GS motif / Ser/Thr protein kinase, TGFB receptor / Snake toxin-like superfamily / Serine-threonine/tyrosine-protein kinase, catalytic domain / Protein tyrosine and serine/threonine kinase / Phosphorylase Kinase; domain 1 / Phosphorylase Kinase; domain 1 / Transferase(Phosphotransferase) domain 1 / Transferase(Phosphotransferase); domain 1 / Serine/threonine-protein kinase, active site / Serine/Threonine protein kinases active-site signature. / Protein kinase, ATP binding site / Protein kinases ATP-binding region signature. / Protein kinase domain profile. / Protein kinase domain / Protein kinase-like domain superfamily / 2-Layer Sandwich / Orthogonal Bundle / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
Chem-LDN / Activin receptor type-1-like
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.65 Å
AuthorsChaikuad, A. / Alfano, I. / Cooper, C. / Mahajan, P. / Daga, N. / Sanvitale, C. / Fedorov, O. / Petrie, K. / Savitsky, P. / Gileadi, O. ...Chaikuad, A. / Alfano, I. / Cooper, C. / Mahajan, P. / Daga, N. / Sanvitale, C. / Fedorov, O. / Petrie, K. / Savitsky, P. / Gileadi, O. / Sethi, R. / Krojer, T. / Muniz, J.R.C. / Pike, A.C.W. / Vollmar, M. / Carpenter, C.P. / Ugochukwu, E. / Knapp, S. / von Delft, F. / Weigelt, J. / Arrowsmith, C.H. / Edwards, A.M. / Bountra, C. / Bullock, A. / Structural Genomics Consortium (SGC)
CitationJournal: Angiogenesis / Year: 2015
Title: A small molecule targeting ALK1 prevents Notch cooperativity and inhibits functional angiogenesis.
Authors: Kerr, G. / Sheldon, H. / Chaikuad, A. / Alfano, I. / von Delft, F. / Bullock, A.N. / Harris, A.L.
History
DepositionMay 8, 2010Deposition site: RCSB / Processing site: PDBJ
Revision 1.0Jul 21, 2010Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2Apr 1, 2015Group: Database references
Revision 1.3Nov 1, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Serine/threonine-protein kinase receptor R3
B: Serine/threonine-protein kinase receptor R3
C: Serine/threonine-protein kinase receptor R3
D: Serine/threonine-protein kinase receptor R3
E: Serine/threonine-protein kinase receptor R3
F: Serine/threonine-protein kinase receptor R3
G: Serine/threonine-protein kinase receptor R3
H: Serine/threonine-protein kinase receptor R3
I: Serine/threonine-protein kinase receptor R3
J: Serine/threonine-protein kinase receptor R3
K: Serine/threonine-protein kinase receptor R3
L: Serine/threonine-protein kinase receptor R3
M: Serine/threonine-protein kinase receptor R3
N: Serine/threonine-protein kinase receptor R3
O: Serine/threonine-protein kinase receptor R3
P: Serine/threonine-protein kinase receptor R3
Q: Serine/threonine-protein kinase receptor R3
R: Serine/threonine-protein kinase receptor R3
S: Serine/threonine-protein kinase receptor R3
T: Serine/threonine-protein kinase receptor R3
U: Serine/threonine-protein kinase receptor R3
V: Serine/threonine-protein kinase receptor R3
W: Serine/threonine-protein kinase receptor R3
X: Serine/threonine-protein kinase receptor R3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)845,16548
Polymers835,40924
Non-polymers9,75624
Water2,270126
1
A: Serine/threonine-protein kinase receptor R3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,2152
Polymers34,8091
Non-polymers4061
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
2
B: Serine/threonine-protein kinase receptor R3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,2152
Polymers34,8091
Non-polymers4061
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
3
C: Serine/threonine-protein kinase receptor R3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,2152
Polymers34,8091
Non-polymers4061
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
4
D: Serine/threonine-protein kinase receptor R3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,2152
Polymers34,8091
Non-polymers4061
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
5
E: Serine/threonine-protein kinase receptor R3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,2152
Polymers34,8091
Non-polymers4061
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
6
F: Serine/threonine-protein kinase receptor R3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,2152
Polymers34,8091
Non-polymers4061
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
7
G: Serine/threonine-protein kinase receptor R3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,2152
Polymers34,8091
Non-polymers4061
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
8
H: Serine/threonine-protein kinase receptor R3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,2152
Polymers34,8091
Non-polymers4061
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
9
I: Serine/threonine-protein kinase receptor R3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,2152
Polymers34,8091
Non-polymers4061
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
10
J: Serine/threonine-protein kinase receptor R3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,2152
Polymers34,8091
Non-polymers4061
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
11
K: Serine/threonine-protein kinase receptor R3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,2152
Polymers34,8091
Non-polymers4061
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
12
L: Serine/threonine-protein kinase receptor R3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,2152
Polymers34,8091
Non-polymers4061
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
13
M: Serine/threonine-protein kinase receptor R3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,2152
Polymers34,8091
Non-polymers4061
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
14
N: Serine/threonine-protein kinase receptor R3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,2152
Polymers34,8091
Non-polymers4061
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
15
O: Serine/threonine-protein kinase receptor R3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,2152
Polymers34,8091
Non-polymers4061
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
16
P: Serine/threonine-protein kinase receptor R3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,2152
Polymers34,8091
Non-polymers4061
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
17
Q: Serine/threonine-protein kinase receptor R3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,2152
Polymers34,8091
Non-polymers4061
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
18
R: Serine/threonine-protein kinase receptor R3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,2152
Polymers34,8091
Non-polymers4061
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
19
S: Serine/threonine-protein kinase receptor R3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,2152
Polymers34,8091
Non-polymers4061
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
20
T: Serine/threonine-protein kinase receptor R3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,2152
Polymers34,8091
Non-polymers4061
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
21
U: Serine/threonine-protein kinase receptor R3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,2152
Polymers34,8091
Non-polymers4061
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
22
V: Serine/threonine-protein kinase receptor R3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,2152
Polymers34,8091
Non-polymers4061
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
23
W: Serine/threonine-protein kinase receptor R3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,2152
Polymers34,8091
Non-polymers4061
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
24
X: Serine/threonine-protein kinase receptor R3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,2152
Polymers34,8091
Non-polymers4061
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)118.770, 118.770, 510.791
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number145
Space group name H-MP32
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21G
31B
41C
51D
61E
71F
81H
91I
101J
111K
121L
131M
141N
151O
12C
22A
32B
42D
52E
62F
72G
82H
92I
102J
112K
122L
132M
142N
152O
13E
23A
33B
43C
53D
63I
73F
83G
93H
103J
113K
123L
133M
143N
153O
14A
24I
34B
44E
54F
64G
74K
84T
94L
104M
114Q
124R
134U
144W
154X
15C
25D
35H
45N
55O
65S
16C
26D
36N
46O

NCS ensembles :
ID
1
2
3
4
5
6

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Components

#1: Protein ...
Serine/threonine-protein kinase receptor R3 / SKR3 / Activin receptor-like kinase 1 / ALK-1 / TGF-B superfamily receptor type I / TSR-I


Mass: 34808.719 Da / Num. of mol.: 24 / Fragment: kinase domain (UNP residue 195-497)
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ACVRL1, ACVRL1 (ALK1), ACVRLK1, ALK1 / Plasmid: pFB-LIC-Bse / Cell line (production host): SF9 / Production host: Spodoptera frugiperda (fall armyworm)
References: UniProt: P37023, receptor protein serine/threonine kinase
#2: Chemical...
ChemComp-LDN / 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline


Mass: 406.482 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: C25H22N6
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 126 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.49 Å3/Da / Density % sol: 50.6 %
Crystal growTemperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 7.5
Details: 16% PEG 3350, 0.2M Na/K PO4, 5% ethylene glycol, 2% glycerol, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293.15K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I24 / Wavelength: 0.9779 Å
DetectorType: PSI PILATUS 6M / Detector: PIXEL / Date: Apr 15, 2010 / Details: two K-B pairs of bimorph type mirrors
RadiationMonochromator: ACCEL Fixed exit Double Crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9779 Å / Relative weight: 1
Reflection twin
Crystal-IDIDOperatorDomain-IDFraction
11H, K, L10.357
11h+k,-k,-l20.147
11-h,-k,l30.352
11h,-h-k,-l40.145
ReflectionResolution: 2.65→58.99 Å / Num. all: 233884 / Num. obs: 233740 / % possible obs: 99.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 4.3 % / Biso Wilson estimate: 56 Å2 / Rmerge(I) obs: 0.153 / Net I/σ(I): 7.8
Reflection shellResolution: 2.65→2.79 Å / Redundancy: 3 % / Rmerge(I) obs: 0.593 / Mean I/σ(I) obs: 2 / Num. unique all: 34027 / % possible all: 99.5

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Processing

Software
NameVersionClassification
PHASERphasing
REFMAC5.6.0066refinement
XDSdata reduction
SCALAdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3H9R

3h9r


Resolution: 2.65→58.99 Å / Cor.coef. Fo:Fc: 0.912 / Cor.coef. Fo:Fc free: 0.883 / SU B: 14.462 / SU ML: 0.151 / SU Rfree: 0.358 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.07 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
RfactorNum. reflection% reflectionSelection details
Rfree0.24707 12110 5.2 %RANDOM
Rwork0.20701 ---
obs0.2091 221623 99.71 %-
all-233740 --
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 37.583 Å2
Baniso -1Baniso -2Baniso -3
1-7.81 Å20 Å20 Å2
2--7.81 Å20 Å2
3----15.61 Å2
Refinement stepCycle: LAST / Resolution: 2.65→58.99 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms53061 0 744 126 53931
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0120.02155226
X-RAY DIFFRACTIONr_bond_other_d0.0020.0235975
X-RAY DIFFRACTIONr_angle_refined_deg1.271.95575354
X-RAY DIFFRACTIONr_angle_other_deg0.9783.00286711
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.2456867
X-RAY DIFFRACTIONr_dihedral_angle_2_deg33.223.2362284
X-RAY DIFFRACTIONr_dihedral_angle_3_deg17.571158241
X-RAY DIFFRACTIONr_dihedral_angle_4_deg18.96515338
X-RAY DIFFRACTIONr_chiral_restr0.0690.28411
X-RAY DIFFRACTIONr_gen_planes_refined0.0050.02161833
X-RAY DIFFRACTIONr_gen_planes_other0.0050.0211357
Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-IDDom-IDAuth asym-IDNumberTypeRms dev position (Å)Weight position
11A2048tight positional0.050.05
11B2048tight positional0.040.05
11C2048tight positional0.030.05
11D2048tight positional0.040.05
11E2048tight positional0.040.05
11F2048tight positional0.040.05
11G2048tight positional0.030.05
11H2048tight positional0.080.05
11I2048tight positional0.040.05
11J2048tight positional0.020.05
11K2048tight positional0.020.05
11L2048tight positional0.040.05
11M2048tight positional0.040.05
11N2048tight positional0.050.05
11O2048tight positional0.040.05
11P2048tight positional0.020.05
11Q2048tight positional0.040.05
11R2048tight positional0.040.05
11S2048tight positional0.040.05
11T2048tight positional0.030.05
11U2048tight positional0.040.05
11V2048tight positional0.030.05
11W2048tight positional0.030.05
11X2048tight positional0.020.05
22A362tight positional0.040.05
22B362tight positional0.030.05
22C362tight positional0.030.05
22D362tight positional0.040.05
22E362tight positional0.030.05
22F362tight positional0.030.05
22G362tight positional0.030.05
22H362tight positional0.030.05
22I362tight positional0.040.05
22J362tight positional0.020.05
22K362tight positional0.020.05
22L362tight positional0.030.05
22M362tight positional0.040.05
22N362tight positional0.040.05
22O362tight positional0.030.05
22P362tight positional0.020.05
22Q362tight positional0.030.05
22R362tight positional0.030.05
22S362tight positional0.040.05
22T362tight positional0.030.05
22U362tight positional0.030.05
22V362tight positional0.040.05
22W362tight positional0.040.05
22X362tight positional0.020.05
33A71tight positional0.040.05
33B71tight positional0.040.05
33C71tight positional0.030.05
33D71tight positional0.040.05
33E71tight positional0.050.05
33F71tight positional0.030.05
33G71tight positional0.030.05
33H71tight positional0.030.05
33I71tight positional0.050.05
33J71tight positional0.030.05
33K71tight positional0.020.05
33L71tight positional0.030.05
33M71tight positional0.030.05
33N71tight positional0.040.05
33O71tight positional0.030.05
33P71tight positional0.040.05
33Q71tight positional0.030.05
33R71tight positional0.040.05
33S71tight positional0.040.05
33T71tight positional0.040.05
33U71tight positional0.030.05
33V71tight positional0.050.05
33W71tight positional0.030.05
33X71tight positional0.040.05
44A71tight positional0.040.05
44I71tight positional0.040.05
44B71tight positional0.030.05
44E71tight positional0.040.05
44F71tight positional0.040.05
44G71tight positional0.040.05
44K71tight positional0.020.05
44T71tight positional0.030.05
44L71tight positional0.030.05
44M71tight positional0.030.05
44Q71tight positional0.040.05
44R71tight positional0.040.05
44U71tight positional0.030.05
44W71tight positional0.030.05
44X71tight positional0.020.05
55C202tight positional0.030.05
55D202tight positional0.030.05
55H202tight positional0.030.05
55N202tight positional0.030.05
55O202tight positional0.030.05
55S202tight positional0.030.05
66C98tight positional0.040.05
66D98tight positional0.060.05
66N98tight positional0.050.05
66O98tight positional0.040.05
11A2048tight thermal5.060.5
11B2048tight thermal7.140.5
11C2048tight thermal3.880.5
11D2048tight thermal4.390.5
11E2048tight thermal4.340.5
11F2048tight thermal4.790.5
11G2048tight thermal5.720.5
11H2048tight thermal4.680.5
11I2048tight thermal7.270.5
11J2048tight thermal18.160.5
11K2048tight thermal20.770.5
11L2048tight thermal5.110.5
11M2048tight thermal5.310.5
11N2048tight thermal7.680.5
11O2048tight thermal4.20.5
11P2048tight thermal17.790.5
11Q2048tight thermal4.860.5
11R2048tight thermal4.360.5
11S2048tight thermal6.810.5
11T2048tight thermal3.960.5
11U2048tight thermal4.730.5
11V2048tight thermal4.610.5
11W2048tight thermal4.510.5
11X2048tight thermal20.950.5
22A362tight thermal3.280.5
22B362tight thermal3.20.5
22C362tight thermal4.590.5
22D362tight thermal8.730.5
22E362tight thermal5.380.5
22F362tight thermal5.810.5
22G362tight thermal5.090.5
22H362tight thermal3.60.5
22I362tight thermal8.430.5
22J362tight thermal13.010.5
22K362tight thermal17.450.5
22L362tight thermal4.630.5
22M362tight thermal5.40.5
22N362tight thermal7.380.5
22O362tight thermal3.760.5
22P362tight thermal16.390.5
22Q362tight thermal3.90.5
22R362tight thermal3.660.5
22S362tight thermal7.190.5
22T362tight thermal3.140.5
22U362tight thermal6.260.5
22V362tight thermal5.610.5
22W362tight thermal4.490.5
22X362tight thermal21.170.5
33A71tight thermal5.550.5
33B71tight thermal3.610.5
33C71tight thermal4.650.5
33D71tight thermal9.20.5
33E71tight thermal5.350.5
33F71tight thermal4.770.5
33G71tight thermal3.550.5
33H71tight thermal2.990.5
33I71tight thermal8.30.5
33J71tight thermal16.060.5
33K71tight thermal17.340.5
33L71tight thermal3.920.5
33M71tight thermal8.080.5
33N71tight thermal8.90.5
33O71tight thermal3.870.5
33P71tight thermal20.010.5
33Q71tight thermal4.460.5
33R71tight thermal4.370.5
33S71tight thermal8.520.5
33T71tight thermal2.050.5
33U71tight thermal2.890.5
33V71tight thermal4.810.5
33W71tight thermal4.720.5
33X71tight thermal22.440.5
44A71tight thermal4.70.5
44I71tight thermal5.030.5
44B71tight thermal4.40.5
44E71tight thermal2.160.5
44F71tight thermal4.50.5
44G71tight thermal8.830.5
44K71tight thermal18.520.5
44T71tight thermal2.80.5
44L71tight thermal4.070.5
44M71tight thermal1.920.5
44Q71tight thermal3.390.5
44R71tight thermal4.160.5
44U71tight thermal9.390.5
44W71tight thermal4.110.5
44X71tight thermal8.470.5
55C202tight thermal4.210.5
55D202tight thermal2.30.5
55H202tight thermal4.180.5
55N202tight thermal4.330.5
55O202tight thermal2.180.5
55S202tight thermal4.50.5
66C98tight thermal1.50.5
66D98tight thermal6.70.5
66N98tight thermal8.690.5
66O98tight thermal3.490.5
LS refinement shellResolution: 2.649→2.717 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.336 844 -
Rwork0.258 15879 -
obs--96.84 %
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)
10.56340.07170.0740.9785-0.02920.8925-0.0890.07580.0732-0.02920.02550.1237-0.0248-0.07830.06350.26480.00720.01550.2714-0.01190.14248.5422-55.8181-29.5438
20.2499-0.097-0.2521.1665-0.23940.6903-0.04790.091-0.029-0.05690.0254-0.0366-0.1606-0.03140.02250.3527-0.01980.03110.3099-0.03990.15262.1519-17.0451-16.3625
31.3595-0.26330.15111.3360.15231.1633-0.04080.1220.0077-0.0356-0.05760.16840.0316-0.06580.09840.2712-0.00420.00770.2260.00060.088346.681915.4036-15.0156
40.6989-0.1033-0.24020.8166-0.08550.91190.0312-0.0584-0.09840.0894-0.02930.0663-0.0075-0.0177-0.00190.2250.0307-0.00940.27380.02320.114938.0087-35.9063-71.0859
50.2639-0.2524-0.51821.09030.30241.06620.0188-0.0350.00860.0548-0.0046-0.0698-0.07990.0778-0.01420.2506-0.0157-0.02790.26130.00010.10433.0582-54.2824-30.4402
60.52130.13050.27750.6750.01871.70930.06150.02960.1966-0.032-0.0507-0.061-0.24060.1978-0.01080.2440.00050.03260.3651-0.0130.202374.5027-38.6905-56.1537
70.7779-0.3115-0.62211.31980.29531.6385-0.04270.0303-0.1152-0.0528-0.0456-0.00320.0242-0.02420.08820.1659-0.00310.01470.1246-0.01470.02043.327314.2867-30.106
81.1611-0.0324-0.34220.9893-0.29051.32440.0422-0.0335-0.04260.0286-0.0090.11090.0186-0.0899-0.03330.25260.0088-0.0410.29320.01840.092134.751834.8252-56.3891
90.9898-0.5743-0.09591.16660.32761.6521-0.01790.02140.03830.0314-0.07130.05160.00360.00360.08920.14360.00260.02160.138-0.01520.015216.7088-7.1885-69.4625
100.87180.0643-0.31460.0088-0.02320.1136-0.00630.0757-0.0516-0.0008-0.0137-0.04810.0014-0.03150.02010.62720.0393-0.0030.6-0.00420.571994.62831.4269-55.0026
110.36570.18360.30520.28040.0970.2751-0.03140.09320.0718-0.0212-0.00850.0198-0.02240.05810.040.64780.02030.02270.5884-0.02290.6812-12.1823-17.3113-15.0041
120.9801-0.279-0.04170.72560.43920.5964-0.0251-0.0473-0.0131-0.12170.00410.1458-0.0576-0.11260.0210.3260.01120.00270.27520.02950.109547.5559-13.034828.7471
130.22250.47190.1671.01850.23261.1217-0.03-0.01340.0434-0.0509-0.04160.0903-0.0367-0.08110.07160.26910.03890.01640.2532-0.03710.070761.6033-51.584415.333
141.55280.4688-0.06391.2930.13541.53850.0302-0.16220.06540.0293-0.14260.12470.0375-0.09750.11240.1301-0.0060.00540.1904-0.02160.01946.769-84.314514.2735
150.9433-0.12090.37910.9818-0.07911.23430.06710.03140.0872-0.1348-0.10140.0902-0.006-0.08420.03430.2849-0.05520.03580.34390.00850.163237.113-32.95170.0913
160.0398-0.03580.13850.041-0.14080.52240.0085-0.0550.01290.0113-0.0173-0.00920.0713-0.05360.00880.6166-0.01670.00730.5878-0.01050.61342.9663-14.297529.2439
170.73570.0707-0.40450.79260.32651.4953-0.0155-0.002-0.1018-0.00850.02360.01920.06060.1265-0.00810.232-0.0144-0.00520.2994-0.00390.132273.5057-29.868555.2581
180.42150.01740.43440.91390.04931.4197-0.0144-0.11740.0730.05850.0142-0.07350.07270.13470.00020.31880.00780.00910.2843-0.01410.10053.7473-83.785529.26
192.03340.15820.43351.1787-0.6821.91780.00450.07490.1956-0.0914-0.0881-0.0044-0.07410.14640.08360.1566-0.00110.02420.15190.0030.024734.9275-104.063455.3356
200.65220.2367-0.12290.99780.20541.3584-0.02620.0837-0.1004-0.04120.00460.1237-0.04250.09510.02170.2511-0.0427-0.03210.3517-0.0420.162416.6706-62.334168.7042
211.0396-0.2924-0.06011.3207-0.34551.2950.03920.01170.0369-0.0184-0.0750.0263-0.059-0.05570.03580.2447-0.02180.01040.251-0.01180.126195.0706-70.157155.181
221.53840.1361-0.54551.05970.08430.8770.0179-0.1082-0.010.0367-0.02540.0431-0.04340.06130.00740.2921-0.00070.0030.22030.01650.1142-12.0492-51.342115.1556
230.4813-0.3747-0.13770.9280.41261.107-0.0070.0421-0.03820.0052-0.0633-0.0040.068-0.05380.07020.228-0.00260.02430.3016-0.01060.161374.69827.2999-69.1459
240.14420.1615-0.07850.1907-0.08530.0788-0.04270.05680.0406-0.0952-0.00280.0555-0.09870.03660.04550.6689-0.0076-0.03760.71690.00490.658573.8963-96.227969.7133
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A196 - 493
2X-RAY DIFFRACTION2B196 - 493
3X-RAY DIFFRACTION3C196 - 493
4X-RAY DIFFRACTION4D196 - 493
5X-RAY DIFFRACTION5E196 - 493
6X-RAY DIFFRACTION6F196 - 493
7X-RAY DIFFRACTION7G196 - 493
8X-RAY DIFFRACTION8H196 - 493
9X-RAY DIFFRACTION9I196 - 493
10X-RAY DIFFRACTION10J196 - 493
11X-RAY DIFFRACTION11K196 - 493
12X-RAY DIFFRACTION12L196 - 493
13X-RAY DIFFRACTION13M196 - 493
14X-RAY DIFFRACTION14N196 - 493
15X-RAY DIFFRACTION15O196 - 493
16X-RAY DIFFRACTION16P196 - 493
17X-RAY DIFFRACTION17Q196 - 493
18X-RAY DIFFRACTION18R196 - 493
19X-RAY DIFFRACTION19S196 - 493
20X-RAY DIFFRACTION20T196 - 493
21X-RAY DIFFRACTION21U196 - 493
22X-RAY DIFFRACTION22V196 - 493
23X-RAY DIFFRACTION23W196 - 493
24X-RAY DIFFRACTION24X196 - 493

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