7FQW

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOCR000171b


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.52930.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME
Crystal Properties
Matthews coefficientSolvent content
3.362.73

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 89.58α = 90
b = 89.58β = 90
c = 106.4γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray278PIXELDECTRIS PILATUS 6M2017-06-26SINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.97625DiamondI03

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)CC (Half)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
12.1762.6998.50.1220.1460.9935.5826227-345.357
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.172.2399.70.7960.9480.5221.12

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.1744.8325196103198.470.1880.18620.2329RANDOM45.666
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
-0.03-0.01-0.030.08
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.275
r_dihedral_angle_4_deg23.24
r_dihedral_angle_3_deg15.181
r_dihedral_angle_1_deg6.926
r_mcangle_it4.908
r_mcbond_it3.443
r_mcbond_other3.412
r_angle_refined_deg1.53
r_angle_other_deg1.308
r_chiral_restr0.072
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.275
r_dihedral_angle_4_deg23.24
r_dihedral_angle_3_deg15.181
r_dihedral_angle_1_deg6.926
r_mcangle_it4.908
r_mcbond_it3.443
r_mcbond_other3.412
r_angle_refined_deg1.53
r_angle_other_deg1.308
r_chiral_restr0.072
r_bond_refined_d0.014
r_gen_planes_refined0.008
r_gen_planes_other0.003
r_bond_other_d0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2297
Nucleic Acid Atoms
Solvent Atoms173
Heterogen Atoms36

Software

Software
Software NamePurpose
REFMACrefinement
XSCALEdata scaling
PDB_EXTRACTdata extraction
XDSdata reduction
DIMPLEphasing