1LVY

PORCINE ELASTASE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.5CRYSTALLIZED IN NA2SO4 SOLUTION, pH 5.5
Crystal Properties
Matthews coefficientSolvent content
2.1743.41

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 51.637α = 90
b = 57.973β = 90
c = 75.32γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray295'BLACK BOX' PROTOTYPE IMAGE PLATEJ.HENDRIX,A.LENTFERIR-COATED CYLINDRICAL MIR1995-07-14M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONLURE BEAMLINE DW21BLUREDW21B

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
11.8730.492.90.0221214.217752314.75
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)
1.871.9778.60.0563.93.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONSIRASFREE-RPDB ENTRY 3EST1.87101775217598880930.2060.1850.1870.22915.13
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_tor21.9
p_staggered_tor17.3
p_scangle_it5.27
p_scbond_it3.41
p_mcangle_it3.01
p_planar_tor2.9
p_mcbond_it2.31
p_multtor_nbd0.293
p_xyhbond_nbd0.216
p_chiral_restr0.19
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor21.9
p_staggered_tor17.3
p_scangle_it5.27
p_scbond_it3.41
p_mcangle_it3.01
p_planar_tor2.9
p_mcbond_it2.31
p_multtor_nbd0.293
p_xyhbond_nbd0.216
p_chiral_restr0.19
p_singtor_nbd0.183
p_angle_d0.053
p_planar_d0.051
p_bond_d0.02
p_plane_restr0.017
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 Atoms1822
Nucleic Acid Atoms
Solvent Atoms79
Heterogen Atoms6

Software

Software
Software NamePurpose
MOSFLMdata reduction
SCALAdata scaling
SHARPphasing
PROLSQrefinement
CCP4data scaling