1OCJ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1GZ1	PDB ENTRY 1GZ1

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.6		PROTEIN WAS CONCENTRATED TO 10 MG/ML IN WATER. CRYSTALLISATION IN 200MM MAGNESIUM ACETATE IN 100MM SODIUM ACETATE BUFFER AT PH 4.6. PRECIPITANT WAS 20% POLYETHYLENE GLYCOL 5K MME.

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	1.3	30	90	0.068	16.7	3.6		79327

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	1.3	1.35	52.3		0.27	4.6	1.6

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 1GZ1	1.3	30	67142	3548	91	0.146	0.145	0.174	RANDOM	12.36

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]
-0.59		-0.03	0.16		0.41

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.037
r_scangle_it	3.844
r_scbond_it	2.669
r_mcangle_it	2.051
r_angle_refined_deg	1.701
r_mcbond_it	1.377
r_angle_other_deg	0.969
r_symmetry_vdw_other	0.258
r_nbd_other	0.249
r_nbd_refined	0.231

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.037
r_scangle_it	3.844
r_scbond_it	2.669
r_mcangle_it	2.051
r_angle_refined_deg	1.701
r_mcbond_it	1.377
r_angle_other_deg	0.969
r_symmetry_vdw_other	0.258
r_nbd_other	0.249
r_nbd_refined	0.231
r_symmetry_hbond_refined	0.152
r_chiral_restr	0.146
r_symmetry_vdw_refined	0.145
r_xyhbond_nbd_refined	0.122
r_nbtor_other	0.085
r_gen_planes_refined	0.016
r_bond_refined_d	0.015
r_gen_planes_other	0.01
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