1OZ2

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	PEG MME 5000, MES, DTT, ammonium sulfate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.13	60.74

Symmetry
Space Group	P 21 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH	mirrors		M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	1.033	APS	19-ID

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	1.55	20		0.067		6.7				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	1.55	1.59			0.572			4700

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1OYX	1.55	20	2	65305	3487	98.79	0.19026	0.18877	0.2	0.2185	0.23	RANDOM	16.962

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]
0.02			0.17		-0.19

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.593
r_scangle_it	4.474
r_scbond_it	2.948
r_mcangle_it	2.089
r_angle_refined_deg	1.643
r_mcbond_it	1.143
r_angle_other_deg	0.935
r_symmetry_vdw_other	0.314
r_nbd_other	0.26
r_nbd_refined	0.22

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.593
r_scangle_it	4.474
r_scbond_it	2.948
r_mcangle_it	2.089
r_angle_refined_deg	1.643
r_mcbond_it	1.143
r_angle_other_deg	0.935
r_symmetry_vdw_other	0.314
r_nbd_other	0.26
r_nbd_refined	0.22
r_symmetry_hbond_refined	0.205
r_xyhbond_nbd_refined	0.172
r_symmetry_vdw_refined	0.136
r_chiral_restr	0.107
r_nbtor_other	0.091
r_bond_refined_d	0.017
r_gen_planes_refined	0.01
r_gen_planes_other	0.009
r_bond_other_d	0.002
r_dihedral_angle_2_deg
r_xyhbond_nbd_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded