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- PDB-4qwk: yCP beta5-A49T-A50V-double mutant in complex with carfilzomib -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 4qwk
TitleyCP beta5-A49T-A50V-double mutant in complex with carfilzomib
Components
  • (Proteasome subunit alpha type- ...) x 6
  • (Proteasome subunit beta type- ...) x 7
  • Probable proteasome subunit alpha type-7
KeywordsHYDROLASE/HYDROLASE INHIBITOR / Cancer / Proteasome / Bortezomib / Drug Resistance / Binding Analysis / HYDROLASE-HYDROLASE INHIBITOR complex
Function / homology
Function and homology information


proteasome core complex assembly / nuclear outer membrane-endoplasmic reticulum membrane network / Cross-presentation of soluble exogenous antigens (endosomes) / TNFR2 non-canonical NF-kB pathway / proteasomal ubiquitin-independent protein catabolic process / Ub-specific processing proteases / proteasome storage granule / endopeptidase activator activity / proteasome assembly / proteasome endopeptidase complex ...proteasome core complex assembly / nuclear outer membrane-endoplasmic reticulum membrane network / Cross-presentation of soluble exogenous antigens (endosomes) / TNFR2 non-canonical NF-kB pathway / proteasomal ubiquitin-independent protein catabolic process / Ub-specific processing proteases / proteasome storage granule / endopeptidase activator activity / proteasome assembly / proteasome endopeptidase complex / proteasome core complex, beta-subunit complex / proteasome core complex, alpha-subunit complex / threonine-type endopeptidase activity / Neutrophil degranulation / proteasome complex / proteasomal protein catabolic process / proteasome-mediated ubiquitin-dependent protein catabolic process / endopeptidase activity / mRNA binding / endoplasmic reticulum membrane / mitochondrion / nucleus / cytosol / cytoplasm
Similarity search - Function
Aminohydrolase, N-terminal nucleophile (Ntn) domain / Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1 / Proteasome beta subunit, C-terminal / Proteasome beta subunits C terminal / Proteasome subunit beta 4 / Proteasome subunit beta 2 / Proteasome beta 3 subunit / Proteasome subunit alpha6 / Proteasome subunit alpha5 / Proteasome beta-type subunits signature. ...Aminohydrolase, N-terminal nucleophile (Ntn) domain / Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1 / Proteasome beta subunit, C-terminal / Proteasome beta subunits C terminal / Proteasome subunit beta 4 / Proteasome subunit beta 2 / Proteasome beta 3 subunit / Proteasome subunit alpha6 / Proteasome subunit alpha5 / Proteasome beta-type subunits signature. / Peptidase T1A, proteasome beta-subunit / Proteasome beta-type subunit, conserved site / Proteasome subunit A N-terminal signature / Proteasome alpha-type subunits signature. / Proteasome alpha-subunit, N-terminal domain / Proteasome subunit A N-terminal signature Add an annotation / Proteasome alpha-type subunit / Proteasome alpha-type subunit profile. / Proteasome B-type subunit / Proteasome beta-type subunit profile. / Proteasome subunit / Proteasome, subunit alpha/beta / Nucleophile aminohydrolases, N-terminal / 4-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
CARFILZOMIB, bound form / Chem-3BV / Probable proteasome subunit alpha type-7 / Proteasome subunit alpha type-1 / Proteasome subunit beta type-4 / Proteasome subunit alpha type-3 / Proteasome subunit alpha type-2 / Proteasome subunit beta type-6 / Proteasome subunit beta type-2 / Proteasome subunit beta type-3 ...CARFILZOMIB, bound form / Chem-3BV / Probable proteasome subunit alpha type-7 / Proteasome subunit alpha type-1 / Proteasome subunit beta type-4 / Proteasome subunit alpha type-3 / Proteasome subunit alpha type-2 / Proteasome subunit beta type-6 / Proteasome subunit beta type-2 / Proteasome subunit beta type-3 / Proteasome subunit beta type-5 / Proteasome subunit beta type-7 / Proteasome subunit alpha type-5 / Proteasome subunit beta type-1 / Proteasome subunit alpha type-6 / Proteasome subunit alpha type-4
Similarity search - Component
Biological speciesSaccharomyces cerevisiae (brewer's yeast)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.8 Å
AuthorsHuber, E.M. / Heinemeyer, W. / Groll, M.
CitationJournal: Structure / Year: 2015
Title: Bortezomib-Resistant Mutant Proteasomes: Structural and Biochemical Evaluation with Carfilzomib and ONX 0914.
Authors: Huber, E.M. / Heinemeyer, W. / Groll, M.
History
DepositionJul 16, 2014Deposition site: RCSB / Processing site: RCSB
Revision 1.0Feb 4, 2015Provider: repository / Type: Initial release
Revision 1.1Feb 18, 2015Group: Database references
Revision 1.2Sep 20, 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 / pdbx_struct_conn_angle / struct_conn / 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 / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_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: Proteasome subunit alpha type-2
B: Proteasome subunit alpha type-3
C: Proteasome subunit alpha type-4
D: Proteasome subunit alpha type-5
E: Proteasome subunit alpha type-6
F: Probable proteasome subunit alpha type-7
G: Proteasome subunit alpha type-1
H: Proteasome subunit beta type-2
I: Proteasome subunit beta type-3
J: Proteasome subunit beta type-4
K: Proteasome subunit beta type-5
L: Proteasome subunit beta type-6
M: Proteasome subunit beta type-7
N: Proteasome subunit beta type-1
O: Proteasome subunit alpha type-2
P: Proteasome subunit alpha type-3
Q: Proteasome subunit alpha type-4
R: Proteasome subunit alpha type-5
S: Proteasome subunit alpha type-6
T: Probable proteasome subunit alpha type-7
U: Proteasome subunit alpha type-1
V: Proteasome subunit beta type-2
W: Proteasome subunit beta type-3
X: Proteasome subunit beta type-4
Y: Proteasome subunit beta type-5
Z: Proteasome subunit beta type-6
a: Proteasome subunit beta type-7
b: Proteasome subunit beta type-1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)736,21347
Polymers731,16728
Non-polymers5,04619
Water4,612256
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area121400 Å2
ΔGint-473 kcal/mol
Surface area216020 Å2
MethodPISA
Unit cell
Length a, b, c (Å)136.690, 300.210, 145.620
Angle α, β, γ (deg.)90.00, 112.79, 90.00
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS oper:
IDCodeMatrixVector
1given(1), (1), (1)
2given(-0.999531, -0.00297, 0.030473), (-0.00236, -0.984851, -0.173388), (0.030526, -0.173379, 0.984382)68.18034, -288.88004, -25.92367

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Components

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Proteasome subunit alpha type- ... , 6 types, 12 molecules AOBPCQDRESGU

#1: Protein Proteasome subunit alpha type-2 / / MACROPAIN SUBUNIT Y7 / MULTICATALYTIC ENDOPEPTIDASE COMPLEX SUBUNIT Y7 / PROTEASOME COMPONENT Y7 / ...MACROPAIN SUBUNIT Y7 / MULTICATALYTIC ENDOPEPTIDASE COMPLEX SUBUNIT Y7 / PROTEASOME COMPONENT Y7 / PROTEINASE YSCE SUBUNIT 7


Mass: 27191.828 Da / Num. of mol.: 2 / Mutation: A49T, A50V / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c / References: UniProt: P23639
#2: Protein Proteasome subunit alpha type-3 / / MACROPAIN SUBUNIT Y13 / MULTICATALYTIC ENDOPEPTIDASE COMPLEX SUBUNIT Y13 / PROTEASOME COMPONENT Y13 ...MACROPAIN SUBUNIT Y13 / MULTICATALYTIC ENDOPEPTIDASE COMPLEX SUBUNIT Y13 / PROTEASOME COMPONENT Y13 / PROTEINASE YSCE SUBUNIT 13


Mass: 28748.230 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c / References: UniProt: P23638
#3: Protein Proteasome subunit alpha type-4 / / MACROPAIN SUBUNIT PRE6 / MULTICATALYTIC ENDOPEPTIDASE COMPLEX SUBUNIT PRE6 / PROTEASOME COMPONENT ...MACROPAIN SUBUNIT PRE6 / MULTICATALYTIC ENDOPEPTIDASE COMPLEX SUBUNIT PRE6 / PROTEASOME COMPONENT PRE6 / PROTEINASE YSCE SUBUNIT PRE6


Mass: 28478.111 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c / References: UniProt: P40303
#4: Protein Proteasome subunit alpha type-5 / / MACROPAIN SUBUNIT PUP2 / MULTICATALYTIC ENDOPEPTIDASE COMPLEX SUBUNIT PUP2 / PROTEASOME COMPONENT ...MACROPAIN SUBUNIT PUP2 / MULTICATALYTIC ENDOPEPTIDASE COMPLEX SUBUNIT PUP2 / PROTEASOME COMPONENT PUP2 / PROTEINASE YSCE SUBUNIT PUP2


Mass: 28649.086 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c / References: UniProt: P32379
#5: Protein Proteasome subunit alpha type-6 / / MACROPAIN SUBUNIT PRE5 / MULTICATALYTIC ENDOPEPTIDASE COMPLEX SUBUNIT PRE5 / PROTEASOME COMPONENT ...MACROPAIN SUBUNIT PRE5 / MULTICATALYTIC ENDOPEPTIDASE COMPLEX SUBUNIT PRE5 / PROTEASOME COMPONENT PRE5 / PROTEINASE YSCE SUBUNIT PRE5


Mass: 25634.000 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c / References: UniProt: P40302
#7: Protein Proteasome subunit alpha type-1 / / MACROPAIN SUBUNIT C7-ALPHA / MULTICATALYTIC ENDOPEPTIDASE COMPLEX C7 / PROTEASOME COMPONENT C7- ...MACROPAIN SUBUNIT C7-ALPHA / MULTICATALYTIC ENDOPEPTIDASE COMPLEX C7 / PROTEASOME COMPONENT C7-ALPHA / PROTEASOME COMPONENT Y8 / PROTEINASE YSCE SUBUNIT 7 / SCL1 SUPPRESSOR PROTEIN


Mass: 28033.830 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c / References: UniProt: P21243

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Protein , 1 types, 2 molecules FT

#6: Protein Probable proteasome subunit alpha type-7 / MACROPAIN SUBUNIT C1 / MULTICATALYTIC ENDOPEPTIDASE COMPLEX SUBUNIT C1 / PROTEASOME COMPONENT C1 / ...MACROPAIN SUBUNIT C1 / MULTICATALYTIC ENDOPEPTIDASE COMPLEX SUBUNIT C1 / PROTEASOME COMPONENT C1 / PROTEINASE YSCE SUBUNIT 1


Mass: 31575.068 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c / References: UniProt: P21242

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Proteasome subunit beta type- ... , 7 types, 14 molecules HVIWJXKYLZMaNb

#8: Protein Proteasome subunit beta type-2 / PSMB2 / MACROPAIN SUBUNIT PUP1 / MULTICATALYTIC ENDOPEPTIDASE COMPLEX SUBUNIT PUP1 / PROTEASOME COMPONENT ...MACROPAIN SUBUNIT PUP1 / MULTICATALYTIC ENDOPEPTIDASE COMPLEX SUBUNIT PUP1 / PROTEASOME COMPONENT PUP1 / PROTEINASE YSCE SUBUNIT PUP1


Mass: 25114.459 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c / References: UniProt: P25043
#9: Protein Proteasome subunit beta type-3 / PSMB3 / MACROPAIN SUBUNIT PUP3 / MULTICATALYTIC ENDOPEPTIDASE COMPLEX SUBUNIT PUP3 / PROTEASOME COMPONENT PUP3


Mass: 22627.842 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c / References: UniProt: P25451
#10: Protein Proteasome subunit beta type-4 / PSMB4 / MACROPAIN SUBUNIT C11 / MULTICATALYTIC ENDOPEPTIDASE COMPLEX SUBUNIT C11 / PROTEASOME COMPONENT C11 ...MACROPAIN SUBUNIT C11 / MULTICATALYTIC ENDOPEPTIDASE COMPLEX SUBUNIT C11 / PROTEASOME COMPONENT C11 / PROTEINASE YSCE SUBUNIT 11


Mass: 22545.676 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c / References: UniProt: P22141
#11: Protein Proteasome subunit beta type-5 / PSMB5 / MACROPAIN SUBUNIT PRE2 / MULTICATALYTIC ENDOPEPTIDASE COMPLEX SUBUNIT PRE2 / PROTEASOME COMPONENT ...MACROPAIN SUBUNIT PRE2 / MULTICATALYTIC ENDOPEPTIDASE COMPLEX SUBUNIT PRE2 / PROTEASOME COMPONENT PRE2 / PROTEINASE YSCE SUBUNIT PRE2


Mass: 23383.328 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae (brewer's yeast)
Strain: ATCC 204508 / S288c / Gene: PRE2, DOA3, PRG1, YPR103W, P8283.10 / Production host: SACCHAROMYCES CEREVISIAE (brewer's yeast) / References: UniProt: P30656
#12: Protein Proteasome subunit beta type-6 / / MULTICATALYTIC ENDOPEPTIDASE COMPLEX SUBUNIT C5 / PROTEASOME COMPONENT C5


Mass: 24883.928 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c / References: UniProt: P23724
#13: Protein Proteasome subunit beta type-7 / / MACROPAIN SUBUNIT PRE4 / MULTICATALYTIC ENDOPEPTIDASE COMPLEX SUBUNIT PRE4 / PROTEASOME COMPONENT ...MACROPAIN SUBUNIT PRE4 / MULTICATALYTIC ENDOPEPTIDASE COMPLEX SUBUNIT PRE4 / PROTEASOME COMPONENT PRE4 / PROTEINASE YSCE SUBUNIT PRE4


Mass: 27200.893 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c / References: UniProt: P30657
#14: Protein Proteasome subunit beta type-1 / PSMB1 / MACROPAIN SUBUNIT PRE3 / MULTICATALYTIC ENDOPEPTIDASE COMPLEX SUBUNIT PRE3 / PROTEASOME COMPONENT ...MACROPAIN SUBUNIT PRE3 / MULTICATALYTIC ENDOPEPTIDASE COMPLEX SUBUNIT PRE3 / PROTEASOME COMPONENT PRE3 / PROTEINASE YSCE SUBUNIT PRE3


Mass: 21517.186 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c / References: UniProt: P38624

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Non-polymers , 5 types, 275 molecules

#15: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Mg
#16: Chemical
ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Cl
#17: Chemical
ChemComp-3BV / N-{(2S)-2-[(morpholin-4-ylacetyl)amino]-4-phenylbutanoyl}-L-leucyl-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide / / CARFILZOMIB, bound form / Carfilzomib


Type: peptide-like, Peptide-like / Class: Inhibitor / Mass: 723.942 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C40H61N5O7 / References: CARFILZOMIB, bound form / Comment: medication, anticancer, inhibitor*YM
#18: Chemical ChemComp-MES / 2-(N-MORPHOLINO)-ETHANESULFONIC ACID / MES (buffer)


Mass: 195.237 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C6H13NO4S / Comment: pH buffer*YM
#19: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 256 / 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: 3.67 Å3/Da / Density % sol: 66.52 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.8
Details: 20 MM MGAC2, 13% MPD, PH 6.8, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1 / Wavelength: 1 Å
DetectorType: PSI PILATUS 6M / Detector: PIXEL / Date: Sep 22, 2012
RadiationMonochromator: LN2 COOLED FIXED-EXIT. SI(111) MONOCHROMATOR / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.8→30 Å / Num. all: 264946 / Num. obs: 261767 / % possible obs: 98.8 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Rmerge(I) obs: 0.104 / Net I/σ(I): 7.5
Reflection shellResolution: 2.8→2.9 Å / Rmerge(I) obs: 0.477 / Mean I/σ(I) obs: 2.6 / % possible all: 99.7

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Processing

Software
NameClassification
XDSdata scaling
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
REFMACphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1RYP

1ryp


Resolution: 2.8→15 Å / Cor.coef. Fo:Fc: 0.955 / Cor.coef. Fo:Fc free: 0.942 / SU B: 25.387 / SU ML: 0.213 / Cross valid method: THROUGHOUT / ESU R Free: 0.268 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.20945 13089 5 %RANDOM
Rwork0.18153 ---
all0.186 261767 --
obs0.18292 248678 98.94 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 67.727 Å2
Baniso -1Baniso -2Baniso -3
1-3.49 Å2-0 Å2-0.21 Å2
2---6.04 Å2-0 Å2
3---1.95 Å2
Refinement stepCycle: LAST / Resolution: 2.8→15 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms49250 0 347 256 49853
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0050.01950516
X-RAY DIFFRACTIONr_bond_other_d0.0020.0248310
X-RAY DIFFRACTIONr_angle_refined_deg0.8741.9768358
X-RAY DIFFRACTIONr_angle_other_deg0.7843.003111254
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.02656300
X-RAY DIFFRACTIONr_dihedral_angle_2_deg34.01224.4032244
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.271158724
X-RAY DIFFRACTIONr_dihedral_angle_4_deg13.53515284
X-RAY DIFFRACTIONr_chiral_restr0.050.27700
X-RAY DIFFRACTIONr_gen_planes_refined0.0030.0257158
X-RAY DIFFRACTIONr_gen_planes_other0.0010.0211330
X-RAY DIFFRACTIONr_mcbond_it2.5745.80525290
X-RAY DIFFRACTIONr_mcbond_other2.5745.80525289
X-RAY DIFFRACTIONr_mcangle_it3.4118.69131560
X-RAY DIFFRACTIONr_mcangle_other3.4118.69131561
X-RAY DIFFRACTIONr_scbond_it2.5376.25625226
X-RAY DIFFRACTIONr_scbond_other2.5376.25625226
X-RAY DIFFRACTIONr_scangle_other3.1759.21236799
X-RAY DIFFRACTIONr_long_range_B_refined3.87545.25753550
X-RAY DIFFRACTIONr_long_range_B_other3.85645.25653509
X-RAY DIFFRACTIONr_rigid_bond_restr0.829398826
X-RAY DIFFRACTIONr_sphericity_free24.5585179
X-RAY DIFFRACTIONr_sphericity_bonded15.557597992
LS refinement shellResolution: 2.8→2.87 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.318 939 -
Rwork0.288 17828 -
obs--99.76 %
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)
10.0225-0.0236-0.00150.0304-0.00070.0069-0.00040.008-0.00840.00250.0034-0.0088-0.022-0.0096-0.0030.1021-0.0145-0.00230.0795-0.00280.099867.9368-92.085546.404
20.02380.01640.01640.01180.01180.0132-0.00450.0026-0.0052-0.0013-0.0030.0029-0.00210.00820.00750.1225-0.00250.00820.08710.00410.104660.5038-87.799816.6835
30.01020.00670.00140.0108-0.00280.00350.0043-0.00790.0061-0.00980.0090.02160.009-0.0015-0.01330.11890.0051-0.00040.07870.00730.092433.0443-87.1241.3682
40.0087-0.00170.01870.0084-0.00410.0575-0.0085-0.01450.0009-0.010200.0265-0.0145-0.00710.00850.09450.0215-0.01080.05830.00590.1033.7102-89.770813.9413
50.002-0.0009-0.00120.00230.00060.00170.0012-0.0074-0.00930.0011-0.00520.0157-0.00870.00030.00390.06860.01970.01760.0773-0.00910.1171-2.4664-94.013846.1516
60.01390.01060.00590.00950.00380.00280.0141-0.00340.00950.0092-0.01440.00560.00830.00330.00030.11630.01050.03340.0704-0.02080.069616.1443-94.778770.356
70.007-0.0012-0.00130.00510.00010.00330.01030.01690.00150.0188-0.0188-0.00750.0019-0.00870.00860.1483-0.0098-0.00060.0686-0.01150.089548.7384-93.367771.5962
80.00170.0008-0.00140.0046-0.00030.00430.00950.00010.00410.0152-0.0059-0.0175-0.0091-0.0158-0.00360.1061-0.0085-0.0150.0806-0.00220.104368.2032-130.250648.3521
90.05080.0009-0.01770.1195-0.01530.0138-0.00030.00030.00440.0009-0.0087-0.0028-0.0145-0.01380.00890.1075-0.00210.00470.08360.00020.102768.9804-127.462321.1576
100.02340.0263-0.02080.0365-0.02670.02250.0082-0.01030.0139-0.0195-0.00710.00490.0011-0.0027-0.00110.1256-0.00240.01140.0770.00590.084945.3112-126.4356-0.4395
110.02040.0518-0.00660.168-0.00630.00540.0069-0.01030.0168-0.01630.00460.0365-0.00760.0147-0.01150.11040.0055-0.02060.07720.00730.10711.3795-130.70453.0415
120.00790.00670.00720.010.00780.01550.0084-0.00950.0033-0.0044-0.00690.0218-0.01120.0052-0.00150.09960.0048-0.00850.08460.00640.1137-3.9961-133.972629.0445
130.01120.0135-0.00270.0206-0.00740.00470.00720.00520.01250.0083-0.00910.0108-0.00380.01680.00190.11480.00170.01450.0874-0.00210.10928.314-136.958660.8138
140.0111-0.028-0.00050.12140.00030.00050.01680.0112-0.00730.0248-0.0179-0.0016-0.00510.0050.0010.1397-0.0027-0.00770.0814-0.00420.084340.7964-134.155170.7803
150.0494-0.0007-0.0140.02530.01590.0218-0.0010.01070.0002-0.00150.000100.02070.01030.00090.0971-0.0146-0.01170.08130.01210.1141.9877-206.351837.068
160.02860.0060.03150.00260.00540.0362-0.0048-0.00310.0034-0.009-0.0045-0.0038-0.00270.00480.00920.1066-0.0116-0.02440.0738-0.00610.10628.4329-205.24766.8519
170.0045-0.00190.00530.0206-0.01150.03070.0092-0.0117-0.0036-0.04340.00370.01910.00160.0124-0.01280.12170.0165-0.00630.0587-0.01560.084335.6661-203.3856-8.9843
180.0160.003-0.02350.0139-0.03160.0934-0.0158-0.02160.0148-0.0235-0.0151-0.02390.0490.0340.03090.05920.02960.02360.0378-0.02040.075465.3195-202.87993.3463
190.00630.0021-0.00450.0038-0.00870.04180.01370.0042-0.0002-0.0038-0.0016-0.00940.021-0.0194-0.01210.07590.0206-0.00520.0673-0.00990.114972.4344-204.220835.5039
200.03250.0135-0.010.0086-0.00420.00840.0202-0.0153-0.0210.0029-0.0207-0.0205-0.0149-0.01320.00050.1168-0.0018-0.02510.07290.0110.104654.4895-207.738659.8271
210.0133-0.0038-0.02380.00270.00410.06980.00490.0158-0.005-0.0028-0.00230.0137-0.00550.0049-0.00250.1257-0.007-0.00680.07030.01040.100222.0001-209.637661.4962
220.00250.00020.00170.0131-0.00520.00630.0167-0.0029-0.00430.0093-0.00570.03340.01140.0158-0.0110.1041-0.001-00.08050.00820.10081.8812-169.142145.7101
230.00320.00320.00060.0123-0.00660.00730.00670.0054-0.0001-0.0153-0.00660.01610.02190.0119-0.00010.1032-0.0046-0.01930.08190.00040.11940.3647-167.083418.4132
240.00750.0090.0010.04060.00590.00130.0069-0.0144-0.0097-0.0181-0.0030.0115-0.00280.004-0.00380.13170.0004-0.02210.0763-0.00770.092423.4441-164.2578-3.5918
250.01730.02930.01010.0720.01630.00610.0099-0.015-0.0133-0.0029-0.0004-0.01460.0077-0.0079-0.00950.11760.01330.01150.0775-0.00840.099357.472-160.6371-0.1011
260.00140.0077-0.00090.0563-0.01420.01160.0095-0.0051-0.00140.0167-0.0131-0.02980.0105-0.00720.00360.08020.01070.00680.0855-0.0030.104273.5258-161.92925.6863
270.37280.0322-0.07660.02030.04580.1783-0.00250.0124-0.0048-0.0092-0.01620.0009-0.0447-0.04420.01870.106-0.0008-0.01440.05830.0210.077862.1186-164.574257.729
280.0029-0.0089-0.00180.0940.00820.00130.01360.0110.00020.0012-0.01590.0016-0.0029-0.00770.00230.1303-0.00860.00240.08410.0030.098429.9331-169.163767.8294
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A1 - 250
2X-RAY DIFFRACTION1A301 - 305
3X-RAY DIFFRACTION2B1 - 244
4X-RAY DIFFRACTION2B301 - 314
5X-RAY DIFFRACTION3C1 - 240
6X-RAY DIFFRACTION3C301 - 307
7X-RAY DIFFRACTION4D1 - 242
8X-RAY DIFFRACTION4D301 - 306
9X-RAY DIFFRACTION5E3 - 233
10X-RAY DIFFRACTION5E301 - 302
11X-RAY DIFFRACTION6F2 - 244
12X-RAY DIFFRACTION6F301 - 311
13X-RAY DIFFRACTION7G2 - 242
14X-RAY DIFFRACTION7G301 - 302
15X-RAY DIFFRACTION7G401 - 410
16X-RAY DIFFRACTION8H1 - 222
17X-RAY DIFFRACTION8H301
18X-RAY DIFFRACTION8H401 - 411
19X-RAY DIFFRACTION9I1 - 204
20X-RAY DIFFRACTION9I301
21X-RAY DIFFRACTION9I401 - 408
22X-RAY DIFFRACTION10J1 - 195
23X-RAY DIFFRACTION10J201 - 213
24X-RAY DIFFRACTION11K1 - 212
25X-RAY DIFFRACTION11K301 - 303
26X-RAY DIFFRACTION11K401 - 416
27X-RAY DIFFRACTION12L1 - 222
28X-RAY DIFFRACTION12L301 - 315
29X-RAY DIFFRACTION13M1 - 230
30X-RAY DIFFRACTION13M301 - 314
31X-RAY DIFFRACTION14N1 - 196
32X-RAY DIFFRACTION14N201 - 203
33X-RAY DIFFRACTION14N301 - 305
34X-RAY DIFFRACTION15O1 - 250
35X-RAY DIFFRACTION15O301 - 304
36X-RAY DIFFRACTION16P1 - 244
37X-RAY DIFFRACTION16P301 - 306
38X-RAY DIFFRACTION17Q1 - 240
39X-RAY DIFFRACTION17Q301 - 303
40X-RAY DIFFRACTION18R1 - 242
41X-RAY DIFFRACTION18R301 - 306
42X-RAY DIFFRACTION19S3 - 233
43X-RAY DIFFRACTION19S301 - 303
44X-RAY DIFFRACTION20T2 - 244
45X-RAY DIFFRACTION20T301 - 309
46X-RAY DIFFRACTION21U2 - 242
47X-RAY DIFFRACTION21U301
48X-RAY DIFFRACTION21U401 - 413
49X-RAY DIFFRACTION22V1 - 222
50X-RAY DIFFRACTION22V301 - 302
51X-RAY DIFFRACTION22V401 - 407
52X-RAY DIFFRACTION23W1 - 204
53X-RAY DIFFRACTION23W301 - 302
54X-RAY DIFFRACTION24X1 - 195
55X-RAY DIFFRACTION24X201 - 219
56X-RAY DIFFRACTION25Y1 - 212
57X-RAY DIFFRACTION25Y301 - 303
58X-RAY DIFFRACTION25Y401 - 412
59X-RAY DIFFRACTION26Z1 - 222
60X-RAY DIFFRACTION26Z301
61X-RAY DIFFRACTION26Z401 - 414
62X-RAY DIFFRACTION27a1 - 230
63X-RAY DIFFRACTION27a301 - 313
64X-RAY DIFFRACTION28b1 - 196
65X-RAY DIFFRACTION28b201 - 202
66X-RAY DIFFRACTION28b301 - 308

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