Experiment: 2JBV

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1CF3	PDB ENTRY 1CF3

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.5	296	4.9 MG/ML CHOLINE OXIDASE, 100 MM BIS TRIS PROPANE PH 8.5, 1.2 M AMMONIUM SULFATE, 10% V/V DMSO, 23 C CRYSTALS WERE CRYOPROTECTED BY SOAKING FOR 2 MIN IN 3.4 M SODIUM MALONATE PH 7

Crystal Properties
Matthews coefficient	Solvent content
2.5	50

Symmetry
Space Group	P 43 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH		2005-03-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID		APS	22-ID

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	1.86	1.91	92.3	0.07	17.7	3.9		97546		2

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	1.86	1.91	63.2		0.32	2.3	2.8

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	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	PDB ENTRY 1CF3	1.86	50	92403	4894	92.6	0.171	0.169	0.212	RANDOM	23.14

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]
0.83			0.83		-1.65

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.321
r_dihedral_angle_4_deg	18.757
r_dihedral_angle_3_deg	15.075
r_dihedral_angle_1_deg	6.664
r_scangle_it	3.655
r_scbond_it	2.315
r_angle_refined_deg	1.515
r_mcangle_it	1.346
r_mcbond_it	0.933
r_nbtor_refined	0.308

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.321
r_dihedral_angle_4_deg	18.757
r_dihedral_angle_3_deg	15.075
r_dihedral_angle_1_deg	6.664
r_scangle_it	3.655
r_scbond_it	2.315
r_angle_refined_deg	1.515
r_mcangle_it	1.346
r_mcbond_it	0.933
r_nbtor_refined	0.308
r_nbd_refined	0.206
r_symmetry_vdw_refined	0.205
r_symmetry_hbond_refined	0.203
r_xyhbond_nbd_refined	0.164
r_chiral_restr	0.112
r_bond_refined_d	0.014
r_gen_planes_refined	0.006
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_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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded