4JPU

Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with Benzamidine


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6283Apo crystal grown in 500mM MES, pH 6.0. Soaked into 50mM Benzamidine, 25% MPD pH 4.5 (30min-1hr), vapor diffusion, sitting drop, temperature 283K
Crystal Properties
Matthews coefficientSolvent content
3.0860.11

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 50.851α = 90
b = 74.809β = 90
c = 106.753γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray80CCDADSC QUANTUM 315r2010-10-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.3.1ALS8.3.1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.4161.3178538

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT1.4129.1678538394299.460.14450.14360.1617RANDOM21.377
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]
0.280.87-1.15
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.735
r_dihedral_angle_4_deg26.623
r_dihedral_angle_3_deg11.943
r_dihedral_angle_1_deg6.048
r_scangle_it3.86
r_scbond_it2.489
r_angle_refined_deg1.827
r_mcangle_it1.726
r_mcbond_it1.019
r_angle_other_deg0.998
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.735
r_dihedral_angle_4_deg26.623
r_dihedral_angle_3_deg11.943
r_dihedral_angle_1_deg6.048
r_scangle_it3.86
r_scbond_it2.489
r_angle_refined_deg1.827
r_mcangle_it1.726
r_mcbond_it1.019
r_angle_other_deg0.998
r_mcbond_other0.311
r_chiral_restr0.121
r_bond_refined_d0.022
r_gen_planes_refined0.01
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2328
Nucleic Acid Atoms
Solvent Atoms437
Heterogen Atoms62

Software

Software
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction
ADSCdata collection
DENZOdata reduction
SCALEPACKdata scaling