1OCN

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2BVW	PDB ENTRY 2BVW

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		PROTEIN WAS CONCENTRATED TO 10MG/ML IN WATER.CRYSTALLISATION IN 200MM CALCIUM ACETATE, 100MM HEPES PH 7.5 AND 21% POLYETHYLENE GLYCOL 5KMME.20 % GLYCEROL WAS ADDED FOR CRYOPROTECTION

Crystal Properties
Matthews coefficient	Solvent content
2.01	42

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	ADSC CCD	TORROIDAL MIRROR	2002-06-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1		ESRF	ID14-1

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	1.31	15	91.7	0.06	17.9	6.2		77018

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	1.31	1.33	100		0.275	7.6	5.6

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 2BVW	1.31	15	65959	3485	90.2	0.132	0.13	0.162	RANDOM	12.29

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]
0.13		0.28	-0.2		0.3

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.328
r_scangle_it	3.842
r_scbond_it	2.686
r_mcangle_it	2.133
r_angle_refined_deg	1.686
r_mcbond_it	1.501
r_angle_other_deg	1.019
r_symmetry_vdw_other	0.33
r_nbd_other	0.262
r_nbd_refined	0.259

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.328
r_scangle_it	3.842
r_scbond_it	2.686
r_mcangle_it	2.133
r_angle_refined_deg	1.686
r_mcbond_it	1.501
r_angle_other_deg	1.019
r_symmetry_vdw_other	0.33
r_nbd_other	0.262
r_nbd_refined	0.259
r_symmetry_hbond_refined	0.147
r_metal_ion_refined	0.143
r_xyhbond_nbd_refined	0.124
r_chiral_restr	0.112
r_nbtor_other	0.085
r_symmetry_vdw_refined	0.077
r_bond_refined_d	0.016
r_gen_planes_refined	0.009
r_bond_other_d	0.008
r_gen_planes_other	0.006
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_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