1W3K

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		5		PROTEIN CONCENTRATION 20MG/ML, 1.3 M AMMONIUM SULPHATE PH 5.0, 25% GLYCEROL AS CRYOPROTECTANT

Crystal Properties
Matthews coefficient	Solvent content
2.1	42

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	2003-03-15	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	1.2	20	98.1	0.046	25.5	3.92		85611

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	1.2	1.24	89.3		0.376	2.93	3.23

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	1.2	51.3	85611	4520	98.1	0.114	0.113	0.132	RANDOM	11.5

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]
1.55			-0.83		-0.72

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.167
r_dihedral_angle_4_deg	18.042
r_dihedral_angle_3_deg	11.025
r_dihedral_angle_1_deg	6.315
r_scangle_it	3.678
r_scbond_it	2.691
r_mcangle_it	1.808
r_angle_refined_deg	1.499
r_mcbond_it	1.482
r_angle_other_deg	0.963

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.167
r_dihedral_angle_4_deg	18.042
r_dihedral_angle_3_deg	11.025
r_dihedral_angle_1_deg	6.315
r_scangle_it	3.678
r_scbond_it	2.691
r_mcangle_it	1.808
r_angle_refined_deg	1.499
r_mcbond_it	1.482
r_angle_other_deg	0.963
r_mcbond_other	0.54
r_symmetry_vdw_other	0.268
r_symmetry_vdw_refined	0.256
r_nbd_refined	0.209
r_nbd_other	0.188
r_nbtor_refined	0.187
r_symmetry_hbond_refined	0.177
r_xyhbond_nbd_refined	0.138
r_chiral_restr	0.099
r_nbtor_other	0.087
r_bond_refined_d	0.012
r_gen_planes_refined	0.009
r_xyhbond_nbd_other	0.009
r_bond_other_d	0.002
r_gen_planes_other	0.001
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_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