3F0C

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	292	1.0 Ammonium sulfate, 0.1M Hepes, 0.5% Pag 8000, pH 7.0 , VAPOR DIFFUSION, SITTING DROP, temperature 292K

Crystal Properties
Matthews coefficient	Solvent content
3.54	65.21

Symmetry
Space Group	P 32 2 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 QUANTUM 315	mirrors	2008-06-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID		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	2.95	40	99.5	0.1	25	8.4	7735	7695	2	2	86.3

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	2.95	3	100		0.591	3.8	8.6	362

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (I)	Cut-off Sigma (F)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	2.96	40	2	2	7685	7335	350	99.42	0.22	0.21046	0.20883	0.27083	RANDOM	32.875

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]
-1.4	-0.7		-1.4		2.09

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.697
r_dihedral_angle_4_deg	23.979
r_dihedral_angle_3_deg	21.617
r_dihedral_angle_1_deg	7.146
r_scangle_it	3.402
r_scbond_it	2.051
r_angle_refined_deg	1.844
r_mcangle_it	1.415
r_angle_other_deg	1.002
r_mcbond_it	0.698

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.697
r_dihedral_angle_4_deg	23.979
r_dihedral_angle_3_deg	21.617
r_dihedral_angle_1_deg	7.146
r_scangle_it	3.402
r_scbond_it	2.051
r_angle_refined_deg	1.844
r_mcangle_it	1.415
r_angle_other_deg	1.002
r_mcbond_it	0.698
r_mcbond_other	0.102
r_chiral_restr	0.088
r_bond_refined_d	0.02
r_gen_planes_refined	0.006
r_bond_other_d	0.002
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1536
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms	10