1BZC

HUMAN PTP1B CATALYTIC DOMAIN COMPLEXED WITH TPI


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18pH 8.0
Crystal Properties
Matthews coefficientSolvent content
3.6165.62

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 88.47α = 90
b = 88.47β = 90
c = 104.62γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 300 mm plateMIRRORSMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU200

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym I (Observed)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
12.352494.40.0330.03316.82.32877233.99
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.352.4893.80.0890.0898.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 2HNP2.35141877295494.40.2040.256THIN SHELLS25.98
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor33.8
p_staggered_tor14.8
p_scangle_it5.565
p_mcangle_it4.039
p_scbond_it3.865
p_mcbond_it2.582
p_planar_tor1.4
p_multtor_nbd0.173
p_chiral_restr0.115
p_xhyhbond_nbd0.102
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor33.8
p_staggered_tor14.8
p_scangle_it5.565
p_mcangle_it4.039
p_scbond_it3.865
p_mcbond_it2.582
p_planar_tor1.4
p_multtor_nbd0.173
p_chiral_restr0.115
p_xhyhbond_nbd0.102
p_xyhbond_nbd0.102
p_hb_or_metal_coord0.05
p_planar_d0.025
p_angle_d0.024
p_plane_restr0.0164
p_bond_d0.007
p_angle_deg
p_singtor_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2426
Nucleic Acid Atoms
Solvent Atoms157
Heterogen Atoms29

Software

Software
Software NamePurpose
AMoREphasing
REFMACrefinement
DENZOdata reduction
CCP4data scaling