2ZUI

Crystal Structure of Camphor-soaked Ferric Cytochrome P450cam Mutant (D297N)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.429812-15% PEG 4000, 50mM Tris-HCl, 250mM KCl, 1mM d-Camphor, 10mM dithioerythritol(DTE), pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.7154.56

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.604α = 90
b = 63.604β = 90
c = 250.105γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102008-03-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPHOTON FACTORY BEAMLINE AR-NW12A1.0Photon FactoryAR-NW12A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.533.4595.70.04220.378001015.22
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)
1.51.5572.10.1855.75908

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 2ZAX1.533.4575941401895.850.159210.15820.17808RANDOM17.706
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]
-0.07-0.070.13
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.566
r_dihedral_angle_3_deg13.165
r_dihedral_angle_4_deg10.228
r_dihedral_angle_1_deg5.6
r_sphericity_bonded5.456
r_scangle_it2.476
r_scbond_it1.613
r_angle_refined_deg1.467
r_mcangle_it1.108
r_mcbond_it0.628
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.566
r_dihedral_angle_3_deg13.165
r_dihedral_angle_4_deg10.228
r_dihedral_angle_1_deg5.6
r_sphericity_bonded5.456
r_scangle_it2.476
r_scbond_it1.613
r_angle_refined_deg1.467
r_mcangle_it1.108
r_mcbond_it0.628
r_nbtor_refined0.309
r_nbd_refined0.215
r_symmetry_vdw_refined0.2
r_metal_ion_refined0.127
r_xyhbond_nbd_refined0.114
r_symmetry_hbond_refined0.104
r_chiral_restr0.095
r_bond_refined_d0.01
r_gen_planes_refined0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3488
Nucleic Acid Atoms
Solvent Atoms826
Heterogen Atoms55

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data collection
DPSdata reduction
HKL-2000data scaling
MOLREPphasing