1BZH

Cyclic peptide inhibitor of human PTP1B


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18pH 8.0
Crystal Properties
Matthews coefficientSolvent content
2.7254.47

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 39.69α = 90
b = 86.82β = 96.91
c = 52γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 345 mm plateMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONELETTRA BEAMLINE 5.2RELETTRA5.2R

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
12.1878.10.0290.02913.72.915934
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)
12.12.2155.70.0740.0748.8

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 2HNP2.181593499778.10.1960.262THIN SHELLS65.49
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_tor26.4
p_staggered_tor17.9
p_planar_tor3.3
p_scangle_it2.319
p_mcangle_it2.269
p_scbond_it1.445
p_mcbond_it1.408
p_multtor_nbd0.25
p_singtor_nbd0.188
p_xyhbond_nbd0.186
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor26.4
p_staggered_tor17.9
p_planar_tor3.3
p_scangle_it2.319
p_mcangle_it2.269
p_scbond_it1.445
p_mcbond_it1.408
p_multtor_nbd0.25
p_singtor_nbd0.188
p_xyhbond_nbd0.186
p_chiral_restr0.111
p_angle_d0.034
p_planar_d0.031
p_plane_restr0.0196
p_bond_d0.01
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2495
Nucleic Acid Atoms
Solvent Atoms88
Heterogen Atoms

Software

Software
Software NamePurpose
AMoREphasing
REFMACrefinement
DENZOdata reduction
CCP4data scaling