3HHI

Crystal Structure of Cathepsin B from T. brucei in complex with CA074


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.62911M LiCl, 10% PEG 3350, 0.2M Tris-HCl pH 7.6, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.0740.447746

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.881α = 90
b = 75.134β = 105.02
c = 75.9γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315rRh coated flat mirror2008-04-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL7-11.0SSRLBL7-1

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
11.648.8596.90.09317.69.574519
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)
11.61.6995.50.6874.89.5

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 1THE1.648.857034070340371896.070.148170.146590.17809RANDOM9.247
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]
-0.650.120.370.34
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.413
r_dihedral_angle_4_deg17.623
r_dihedral_angle_3_deg11.23
r_dihedral_angle_1_deg6.342
r_scangle_it3.485
r_scbond_it2.428
r_angle_refined_deg1.726
r_mcangle_it1.706
r_angle_other_deg1.115
r_mcbond_it1.055
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.413
r_dihedral_angle_4_deg17.623
r_dihedral_angle_3_deg11.23
r_dihedral_angle_1_deg6.342
r_scangle_it3.485
r_scbond_it2.428
r_angle_refined_deg1.726
r_mcangle_it1.706
r_angle_other_deg1.115
r_mcbond_it1.055
r_mcbond_other0.364
r_chiral_restr0.136
r_bond_refined_d0.02
r_gen_planes_refined0.011
r_bond_other_d0.005
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
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 Atoms3990
Nucleic Acid Atoms
Solvent Atoms572
Heterogen Atoms100

Software

Software
Software NamePurpose
Blu-Icedata collection
MOLREPphasing
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling