1OCB

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		4.6		THE PROTEIN WAS CONCENTRATED IN WATER TO 7 MG/ML IT WAS INCUBATED 1H PRIOR CRYSTALLISATION WITH THE 5MM OF THE SUBSTRATE 16% PEG5KMME AND 200 MM CALCIUM ACETATE WERE USED AS PRECIPITANT AND 100 MM SODIUM ACETATE PH 4.6 AS BUFFER.

Crystal Properties
Matthews coefficient	Solvent content
2.1	41.7

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		2000-11-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4		ESRF	ID14-4

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	1.75	40	97.5	0.041	17.3	2.2		69418		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	1.75	1.81	91.3		0.128	6	2

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	1.75	38.92	63815	3394	97.7	0.135	0.133	0.168	RANDOM	9.06

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]
1.68		0.25	-1.26		-0.17

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.904
r_scangle_it	3.5
r_scbond_it	2.331
r_angle_refined_deg	1.578
r_mcangle_it	1.348
r_angle_other_deg	0.911
r_mcbond_it	0.796
r_symmetry_vdw_other	0.258
r_nbd_other	0.255
r_nbd_refined	0.221

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.904
r_scangle_it	3.5
r_scbond_it	2.331
r_angle_refined_deg	1.578
r_mcangle_it	1.348
r_angle_other_deg	0.911
r_mcbond_it	0.796
r_symmetry_vdw_other	0.258
r_nbd_other	0.255
r_nbd_refined	0.221
r_symmetry_vdw_refined	0.18
r_symmetry_hbond_refined	0.154
r_xyhbond_nbd_refined	0.131
r_chiral_restr	0.1
r_nbtor_other	0.083
r_bond_refined_d	0.016
r_gen_planes_refined	0.009
r_gen_planes_other	0.006
r_bond_other_d	0.002
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_refined
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