1B0E

CRYSTAL STRUCTURE OF PORCINE PANCREATIC ELASTASE WITH MDL 101,146


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5SITTING DROP PROCEDURE. PROTEIN DROP: 13 MG/ML PPE (SERVA) 9.3 MM SODIUM ACETATE (PH 5.0), 22.4 MM SODIUM SULFATE, 2.2 MM MDL 103,139 IN DMF RESERVOIR: 10 MM SODIUM ACETATE (PH 5.0), 20 MM SODIUM SULFATE., vapor diffusion - sitting drop
Crystal Properties
Matthews coefficientSolvent content
2.754.71

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 69.1α = 90
b = 69.1β = 90
c = 51.1γ = 120
Symmetry
Space GroupP 31

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray287AREA DETECTORSIEMENSCOLLIMATOR1993-10-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODESIEMENS

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.82093.40.54.224302
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.81.983.20.2922.4

Refinement

Statistics
Diffraction IDStructure Solution MethodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTPDB ENTRY 3EST1.882403895.90.180.1821.4
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
x_dihedral_angle_d26.4
x_scangle_it7.59
x_mcangle_it4.85
x_scbond_it4.53
x_mcbond_it3.05
x_angle_deg1.6
x_improper_angle_d1.31
x_bond_d0.009
x_bond_d_na
x_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
x_dihedral_angle_d26.4
x_scangle_it7.59
x_mcangle_it4.85
x_scbond_it4.53
x_mcbond_it3.05
x_angle_deg1.6
x_improper_angle_d1.31
x_bond_d0.009
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_na
x_angle_deg_prot
x_dihedral_angle_d_na
x_dihedral_angle_d_prot
x_improper_angle_d_na
x_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1822
Nucleic Acid Atoms
Solvent Atoms197
Heterogen Atoms45

Software

Software
Software NamePurpose
XDSdata scaling
XSCALEdata scaling
X-PLORmodel building
X-PLORrefinement
XDSdata reduction
X-PLORphasing