4PEP

THE MOLECULAR AND CRYSTAL STRUCTURES OF MONOCLINIC PORCINE PEPSIN REFINED AT 1.8 ANGSTROMS RESOLUTION


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.0740.47

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.83α = 90
b = 36.44β = 103.8
c = 73.68γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Cut-off Sigma (F)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 DIFFRACTION1.88323567205190.1890.174
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_scangle_it6
p_scbond_it4.9
p_mcangle_it4.1
p_mcbond_it3.3
p_planar_tor1.7
p_singtor_nbd0.24
p_xhyhbond_nbd0.215
p_multtor_nbd0.192
p_chiral_restr0.184
p_angle_d0.048
RMS Deviations
KeyRefinement Restraint Deviation
p_scangle_it6
p_scbond_it4.9
p_mcangle_it4.1
p_mcbond_it3.3
p_planar_tor1.7
p_singtor_nbd0.24
p_xhyhbond_nbd0.215
p_multtor_nbd0.192
p_chiral_restr0.184
p_angle_d0.048
p_planar_d0.044
p_bond_d0.016
p_plane_restr0.008
p_angle_deg
p_hb_or_metal_coord
p_xyhbond_nbd
p_staggered_tor
p_orthonormal_tor
p_transverse_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2433
Nucleic Acid Atoms
Solvent Atoms187
Heterogen Atoms

Software

Software
Software NamePurpose
PROLSQrefinement