1QIX

Porcine pancreatic elastase complexed with human beta-casomorphin-7


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3ESTPDB ENTRY 3EST

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15CRYSTALLISED FROM 25MM SODIUM SULPHATE, 25MM SODIUM ACETATE (PH 5.0), 25 MG/ML PPE AND 25 MG/ML BCM7.
Crystal Properties
Matthews coefficientSolvent content
2.1533

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 51.282α = 90
b = 58.24β = 90
c = 75.437γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray290IMAGE PLATEMARRESEARCH1995-11-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU

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
11.938.599.90.07719.484.11836815.29
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)
11.9299.10.2854.564

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 3EST1.938.51836877299.90.1720.219RANDOM17.52
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_tor18.8
p_special_tor15
p_staggered_tor13.3
p_planar_tor3.7
p_scangle_it3.643
p_mcangle_it2.497
p_scbond_it2.34
p_mcbond_it1.82
p_multtor_nbd0.257
p_singtor_nbd0.173
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor18.8
p_special_tor15
p_staggered_tor13.3
p_planar_tor3.7
p_scangle_it3.643
p_mcangle_it2.497
p_scbond_it2.34
p_mcbond_it1.82
p_multtor_nbd0.257
p_singtor_nbd0.173
p_chiral_restr0.15
p_xyhbond_nbd0.136
p_planar_d0.032
p_angle_d0.031
p_plane_restr0.0229
p_bond_d0.014
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1833
Nucleic Acid Atoms
Solvent Atoms116
Heterogen Atoms6

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling