2V35

Porcine Pancreatic Elastase in complex with inhibitor JM54


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1QNJPDB ENTRY 1QNJ

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.1100 MM SODIUM ACETATE PH 5.1 200 MM SODIUM SULFATE
Crystal Properties
Matthews coefficientSolvent content
2.141

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 50.246α = 90
b = 57.938β = 90
c = 74.688γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2006-10-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X11EMBL/DESY, HAMBURGX11

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
11.6637.996.90.0327.44.326474613.4
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.661.7579.80.0914.74.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUTPDB ENTRY 1QNJ1.6733.8424355131098.50.1580.1560.186RANDOM13.44
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]
-0.020.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.691
r_dihedral_angle_4_deg17.196
r_dihedral_angle_3_deg11.447
r_dihedral_angle_1_deg5.861
r_scangle_it2.929
r_scbond_it1.875
r_angle_refined_deg1.22
r_mcangle_it1.173
r_mcbond_it0.634
r_xyhbond_nbd_refined0.478
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.691
r_dihedral_angle_4_deg17.196
r_dihedral_angle_3_deg11.447
r_dihedral_angle_1_deg5.861
r_scangle_it2.929
r_scbond_it1.875
r_angle_refined_deg1.22
r_mcangle_it1.173
r_mcbond_it0.634
r_xyhbond_nbd_refined0.478
r_nbtor_refined0.303
r_nbd_refined0.226
r_symmetry_vdw_refined0.131
r_symmetry_hbond_refined0.119
r_chiral_restr0.09
r_bond_refined_d0.01
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1822
Nucleic Acid Atoms
Solvent Atoms310
Heterogen Atoms34

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing