3BWK

Crystal Structure of Falcipain-3 with Its inhibitor, K11017


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.52981.26M ammonium sulfate, 0.1M Tris, 0.2M lithium sulfate, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
3.3563.33

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 113.996α = 90
b = 113.996β = 90
c = 226.116γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93CCDADSC QUANTUM 315mirrors2007-01-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL7-10.97773SSRLBL7-1

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
12.42101.531000.0914.257700
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)
12.422.551000.37223.814.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)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 3BPM2.42101.5354685292499.950.176370.174590.20886RANDOM25.83
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]
0.970.97-1.94
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.422
r_dihedral_angle_3_deg14.709
r_dihedral_angle_4_deg13.369
r_dihedral_angle_1_deg6.624
r_scangle_it2.679
r_scbond_it1.873
r_angle_refined_deg1.49
r_mcangle_it1.054
r_angle_other_deg0.946
r_mcbond_it0.8
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.422
r_dihedral_angle_3_deg14.709
r_dihedral_angle_4_deg13.369
r_dihedral_angle_1_deg6.624
r_scangle_it2.679
r_scbond_it1.873
r_angle_refined_deg1.49
r_mcangle_it1.054
r_angle_other_deg0.946
r_mcbond_it0.8
r_symmetry_vdw_refined0.299
r_nbd_other0.191
r_nbtor_refined0.186
r_nbd_refined0.185
r_symmetry_hbond_refined0.167
r_symmetry_vdw_other0.16
r_xyhbond_nbd_refined0.156
r_mcbond_other0.15
r_chiral_restr0.093
r_nbtor_other0.089
r_bond_refined_d0.015
r_xyhbond_nbd_other0.01
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.001
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 Atoms7505
Nucleic Acid Atoms
Solvent Atoms497
Heterogen Atoms173

Software

Software
Software NamePurpose
REFMACrefinement
ADSCdata collection
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing