2V38

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				10 MG/ML PROTEIN. 1.5-1.8 M AMMONIUM SULPHATE. 25% GLYCEROL AS CRYO.

Crystal Properties
Matthews coefficient	Solvent content
2.2	43

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	SAGITALLY FOCUSING GE(220) AND A MULTILAYER	2006-11-09	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	1.5	20	99.9	0.06	28.5	5.5		47760

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	1.5	1.55	100		0.26	6.3	5.4

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 1OCQ	1.5	51.57	45273	2416	99.7	0.113	0.111	0.143	RANDOM	8.36

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]
1.28			-0.66		-0.62

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.088
r_dihedral_angle_4_deg	18.017
r_dihedral_angle_3_deg	11.563
r_dihedral_angle_1_deg	6.192
r_scangle_it	3.557
r_scbond_it	2.556
r_mcangle_it	1.598
r_angle_refined_deg	1.436
r_mcbond_it	1.3
r_angle_other_deg	0.976

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.088
r_dihedral_angle_4_deg	18.017
r_dihedral_angle_3_deg	11.563
r_dihedral_angle_1_deg	6.192
r_scangle_it	3.557
r_scbond_it	2.556
r_mcangle_it	1.598
r_angle_refined_deg	1.436
r_mcbond_it	1.3
r_angle_other_deg	0.976
r_symmetry_vdw_refined	0.262
r_symmetry_vdw_other	0.237
r_nbd_refined	0.206
r_nbd_other	0.198
r_nbtor_refined	0.183
r_xyhbond_nbd_refined	0.157
r_symmetry_hbond_refined	0.105
r_chiral_restr	0.096
r_nbtor_other	0.088
r_bond_refined_d	0.012
r_gen_planes_refined	0.008
r_bond_other_d	0.002
r_gen_planes_other	0.001
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