1OC5

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		PROTEIN WAS CONCENTRATED TO 20 MG/ML IN WATER. CRYSTALLISATION IN 100MM MAGNESIUM ACETATE IN 100MM HEPES BUFFER AT PH 7.5. PRECIPITANT WAS 16% POLYETHYLENE GLYCOL 5000MME. THE PROTEIN WAS INCUBATED WITH 1MM OF THE INHIBITOR PRIOR CRYSTALLISATION.

Crystal Properties
Matthews coefficient	Solvent content
4.05	38.8

Symmetry
Space Group	P 21 21 21

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	TOROIDAL MIRROR	1999-09-15	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	1.7	50	93.9	0.055	17	2.9		33830

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	1.7	1.76	88.7		0.157	5.8	2.7

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 1BVW	1.7	50	33830	1773	94.1	0.129	0.127	0.168	RANDOM	9.09

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]
-0.43			0.21		0.22

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.021
r_dihedral_angle_4_deg	17.508
r_dihedral_angle_3_deg	11.374
r_dihedral_angle_1_deg	5.279
r_scangle_it	3.6
r_scbond_it	2.372
r_angle_other_deg	2.143
r_angle_refined_deg	1.653
r_mcangle_it	1.535
r_mcbond_it	0.934

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.021
r_dihedral_angle_4_deg	17.508
r_dihedral_angle_3_deg	11.374
r_dihedral_angle_1_deg	5.279
r_scangle_it	3.6
r_scbond_it	2.372
r_angle_other_deg	2.143
r_angle_refined_deg	1.653
r_mcangle_it	1.535
r_mcbond_it	0.934
r_nbd_other	0.285
r_symmetry_vdw_other	0.236
r_nbd_refined	0.225
r_symmetry_vdw_refined	0.167
r_symmetry_hbond_refined	0.146
r_chiral_restr	0.103
r_xyhbond_nbd_refined	0.1
r_nbtor_other	0.088
r_bond_refined_d	0.014
r_gen_planes_refined	0.008
r_gen_planes_other	0.005
r_bond_other_d	0.002
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