1TLD

CRYSTAL STRUCTURE OF BOVINE BETA-TRYPSIN AT 1.5 ANGSTROMS RESOLUTION IN A CRYSTAL FORM WITH LOW MOLECULAR PACKING DENSITY. ACTIVE SITE GEOMETRY, ION PAIRS AND SOLVENT STRUCTURE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1THE SOLVENT USED WAS 2.5 M AMMONIUM SULPHATE, 0.1 M PHOSPHATE, 1 MM CACL AT PH 5.3.
Crystal Properties
Matthews coefficientSolvent content
2.9958.81

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.7α = 90
b = 63.5β = 90
c = 68.9γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-rayFILM
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X311.009EMBL/DESY, HAMBURGX31

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTION1.570.167
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
o_angle_deg2.17
o_bond_d0.015
o_bond_d_na
o_bond_d_prot
o_angle_d
o_angle_d_na
o_angle_d_prot
o_angle_deg_na
o_angle_deg_prot
o_dihedral_angle_d
RMS Deviations
KeyRefinement Restraint Deviation
o_angle_deg2.17
o_bond_d0.015
o_bond_d_na
o_bond_d_prot
o_angle_d
o_angle_d_na
o_angle_d_prot
o_angle_deg_na
o_angle_deg_prot
o_dihedral_angle_d
o_dihedral_angle_d_na
o_dihedral_angle_d_prot
o_improper_angle_d
o_improper_angle_d_na
o_improper_angle_d_prot
o_mcbond_it
o_mcangle_it
o_scbond_it
o_scangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1629
Nucleic Acid Atoms
Solvent Atoms25
Heterogen Atoms6

Software

Software
Software NamePurpose
PROTEINmodel building
EREFrefinement
FILMEdata reduction
PROTEINdata scaling
PROTEINphasing