3FSE

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.67	277	20.0% polyethylene glycol 6000, 0.15M magnesium acetate, 0.1M sodium cacodylate pH 6.67, NANODROP', VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.08	40.79

Symmetry
Space Group	C 1 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	MARMOSAIC 300 mm CCD	Adjustable focusing mirrors in K-B geometry	2008-10-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-B		APS	23-ID-B

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	1.9	29.975	97.4	0.052	8.92			52666		-3	29.913

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	1.9	1.97	98		0.507	1.5

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	SAD	THROUGHOUT	1.9	29.975	52664	2676	99.41	0.178	0.176	0.219	RANDOM	43.403

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]
-0.58		-0.54	0.24		0.28

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.789
r_dihedral_angle_4_deg	15.531
r_dihedral_angle_3_deg	11.871
r_scangle_it	4.893
r_scbond_it	3.797
r_dihedral_angle_1_deg	3.762
r_mcangle_it	2.05
r_angle_refined_deg	1.605
r_mcbond_it	1.448
r_angle_other_deg	1.359

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.789
r_dihedral_angle_4_deg	15.531
r_dihedral_angle_3_deg	11.871
r_scangle_it	4.893
r_scbond_it	3.797
r_dihedral_angle_1_deg	3.762
r_mcangle_it	2.05
r_angle_refined_deg	1.605
r_mcbond_it	1.448
r_angle_other_deg	1.359
r_mcbond_other	0.234
r_symmetry_vdw_other	0.204
r_nbd_refined	0.185
r_nbtor_refined	0.152
r_nbd_other	0.14
r_symmetry_vdw_refined	0.112
r_xyhbond_nbd_refined	0.105
r_chiral_restr	0.093
r_symmetry_hbond_refined	0.082
r_nbtor_other	0.073
r_bond_refined_d	0.016
r_gen_planes_refined	0.006
r_bond_other_d	0.004
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	5183
Nucleic Acid Atoms
Solvent Atoms	456
Heterogen Atoms	4