1CGI

THREE-DIMENSIONAL STRUCTURE OF THE COMPLEXES BETWEEN BOVINE CHYMOTRYPSINOGEN*A AND TWO RECOMBINANT VARIANTS OF HUMAN PANCREATIC SECRETORY TRYPSIN INHIBITOR (KAZAL-TYPE)


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.4148.94

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 84.4α = 90
b = 84.4β = 90
c = 86.7γ = 90
Symmetry
Space GroupP 41 21 2

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 (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTION2.382103790.195
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_orthonormal_tor25.65
p_staggered_tor24.43
p_mcangle_it2.313
p_planar_tor2.312
p_scangle_it2.088
p_mcbond_it1.269
p_scbond_it1.158
p_multtor_nbd0.313
p_xhyhbond_nbd0.308
p_singtor_nbd0.223
RMS Deviations
KeyRefinement Restraint Deviation
p_orthonormal_tor25.65
p_staggered_tor24.43
p_mcangle_it2.313
p_planar_tor2.312
p_scangle_it2.088
p_mcbond_it1.269
p_scbond_it1.158
p_multtor_nbd0.313
p_xhyhbond_nbd0.308
p_singtor_nbd0.223
p_chiral_restr0.192
p_planar_d0.059
p_angle_d0.056
p_bond_d0.018
p_plane_restr0.014
p_angle_deg
p_hb_or_metal_coord
p_xyhbond_nbd
p_transverse_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2239
Nucleic Acid Atoms
Solvent Atoms52
Heterogen Atoms

Software

Software
Software NamePurpose
PROLSQrefinement