3FWI

Ferric camphor bound Cytochrome P450cam containing a selenocysteine as the 5th heme ligand, tetragonal crystal form

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1YRC	pdb entry 1yrc

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.4	277	24 % PEG 4000, 250 mM KCl, 50 mM Tris HCl, cryoprotection by addition of 20 % glycerol, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.69	54.3

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 63.58	α = 90
b = 63.58	β = 90
c = 243.14	γ = 90

Symmetry
Space Group	P 43 21 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 225 mm CCD		2006-09-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	0.98158	SLS	X10SA

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2.4	44.95	97.9	0.106				19089		-3	34.8

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.4	2.5	99.4		0.392	4.07		2294

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	Rigid Body in Refmac starting from pdb entry 1yrc	THROUGHOUT	pdb entry 1yrc	2.4	44.95	19089	19089	1001	97.9	0.179	0.179	0.17601	0.23817	RANDOM	25.957

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]
-0.81			-0.81		1.62

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.381
r_dihedral_angle_3_deg	15.344
r_dihedral_angle_4_deg	14.718
r_dihedral_angle_1_deg	6.699
r_scangle_it	4.093
r_scbond_it	2.658
r_angle_refined_deg	1.855
r_mcangle_it	1.483
r_mcbond_it	0.779
r_nbtor_refined	0.305

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.381
r_dihedral_angle_3_deg	15.344
r_dihedral_angle_4_deg	14.718
r_dihedral_angle_1_deg	6.699
r_scangle_it	4.093
r_scbond_it	2.658
r_angle_refined_deg	1.855
r_mcangle_it	1.483
r_mcbond_it	0.779
r_nbtor_refined	0.305
r_nbd_refined	0.229
r_symmetry_hbond_refined	0.188
r_symmetry_vdw_refined	0.175
r_xyhbond_nbd_refined	0.169
r_chiral_restr	0.121
r_metal_ion_refined	0.118
r_bond_refined_d	0.02
r_gen_planes_refined	0.007

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3205
Nucleic Acid Atoms
Solvent Atoms	290
Heterogen Atoms	55

Software

Software
Software Name	Purpose
MAR345	data collection
REFMAC	refinement
XDS	data reduction
XSCALE	data scaling

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.