3OIA

Crystal Structure of Cytochrome P450cam crystallized in the presence of a tethered substrate analog AdaC1-C8GluEtg-Bio


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1RE9PDB entry 1RE9

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1sitting-drop vapor diffusion6.527912-22% PEG 8000, 0.1M Sodium cacodylate, pH 6.5, 0.1-0.2M KCl, sitting-drop vapor diffusion, temperature 279K
Crystal Properties
Matthews coefficientSolvent content
2.4549.83

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 65.258α = 90
b = 75.089β = 90
c = 93.168γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315rRH COATED FLAT MIRROR2007-11-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-10.97946SSRLBL9-1

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
11.693.2586.30.0550.05520.33.7611565234017.8
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)
1.61.6981.90.4520.4521.43.77145

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 1RE91.65105584947773244186.020.18940.18710.2344RANDOM20.6765
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]
0.530.38-0.91
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.295
r_dihedral_angle_3_deg13.263
r_dihedral_angle_4_deg13.236
r_dihedral_angle_1_deg5.673
r_scangle_it3.264
r_scbond_it1.986
r_angle_refined_deg1.367
r_mcangle_it1.251
r_mcbond_it0.691
r_chiral_restr0.099
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.295
r_dihedral_angle_3_deg13.263
r_dihedral_angle_4_deg13.236
r_dihedral_angle_1_deg5.673
r_scangle_it3.264
r_scbond_it1.986
r_angle_refined_deg1.367
r_mcangle_it1.251
r_mcbond_it0.691
r_chiral_restr0.099
r_bond_refined_d0.011
r_gen_planes_refined0.007
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3206
Nucleic Acid Atoms
Solvent Atoms482
Heterogen Atoms74

Software

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