Experiment: 3EBS

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1Z10	CYP2A6 PDB Entry 1Z10

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	30% PEG 3350, 0.10 M Tris, 0.2 M Ammonium Sulfate, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.68	54.09

Symmetry
Space Group	P 1 21 1

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 325 mm CCD		2008-06-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-2	0.98	SSRL	BL9-2

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	2.15	87.04	97.8	0.059		2.2	270986	121786	3	10

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)
	2.15	2.21	97.5		0.357	1.6

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	CYP2A6 PDB Entry 1Z10	2.15	87.04	115652	115652	6120	97.67	0.21409	0.21116	0.26947	RANDOM	39.389

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.233
r_dihedral_angle_4_deg	18.713
r_dihedral_angle_3_deg	17.103
r_dihedral_angle_1_deg	6.597
r_scangle_it	2.717
r_scbond_it	1.862
r_angle_refined_deg	1.498
r_mcangle_it	1.165
r_mcbond_it	0.69
r_xyhbond_nbd_refined	0.329

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.233
r_dihedral_angle_4_deg	18.713
r_dihedral_angle_3_deg	17.103
r_dihedral_angle_1_deg	6.597
r_scangle_it	2.717
r_scbond_it	1.862
r_angle_refined_deg	1.498
r_mcangle_it	1.165
r_mcbond_it	0.69
r_xyhbond_nbd_refined	0.329
r_nbtor_refined	0.301
r_symmetry_vdw_refined	0.242
r_symmetry_hbond_refined	0.241
r_nbd_refined	0.203
r_chiral_restr	0.109
r_bond_refined_d	0.014
r_gen_planes_refined	0.005
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_refined
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
r_sphericity_bonded