3BPM

Crystal Structure of Falcipain-3 with Its inhibitor, Leupeptin


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.52980.015 M Magnesium Acetate, 50 mM Sodium cacodylate, 1.3 M Ammonium sulfate, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.7154.59

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 154.57α = 90
b = 154.57β = 90
c = 129.011γ = 120
Symmetry
Space GroupH 3 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93CCDADSC QUANTUM 315mirrors2007-01-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-10.979SSRLBL9-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
12.592.851000.0910.0232715.920625
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.52.641000.5070.1247.116.3

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 (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 3BPF2.592.852062519568105699.980.191380.189590.22423RANDOM29.7
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]
-0.16-0.08-0.160.23
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.537
r_dihedral_angle_3_deg16.086
r_dihedral_angle_4_deg15.962
r_dihedral_angle_1_deg6.715
r_scangle_it2.259
r_angle_refined_deg1.549
r_scbond_it1.536
r_mcangle_it0.937
r_angle_other_deg0.91
r_mcbond_it0.693
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.537
r_dihedral_angle_3_deg16.086
r_dihedral_angle_4_deg15.962
r_dihedral_angle_1_deg6.715
r_scangle_it2.259
r_angle_refined_deg1.549
r_scbond_it1.536
r_mcangle_it0.937
r_angle_other_deg0.91
r_mcbond_it0.693
r_symmetry_vdw_other0.241
r_nbd_refined0.211
r_nbd_other0.202
r_nbtor_refined0.195
r_symmetry_hbond_refined0.172
r_xyhbond_nbd_refined0.153
r_mcbond_other0.131
r_nbtor_other0.095
r_symmetry_vdw_refined0.089
r_chiral_restr0.086
r_bond_refined_d0.015
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3815
Nucleic Acid Atoms
Solvent Atoms76
Heterogen Atoms25

Software

Software
Software NamePurpose
REFMACrefinement
ADSCdata collection
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing