3E0Y

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	15%(v/v) ethanol, 0.1M HEPES, 0.2M MgCl., pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
2.79	55.93

Symmetry
Space Group	P 31 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	Mirror	2007-08-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.97945, 0.97959	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	3.1	42.3	99.5	0.089	23.7	6.2	8896	8896

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3.1	3.21	97.2		1.7	4.5	834

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	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	3.1	42.3	8419	8419	418	99.47	0.21983	0.21983	0.21649	0.29089	RANDOM	69.019

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]
-0.14	-0.07		-0.14		0.21

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.011
r_dihedral_angle_3_deg	23.809
r_dihedral_angle_4_deg	23.015
r_dihedral_angle_1_deg	9.58
r_angle_refined_deg	1.901
r_mcangle_it	1.778
r_scangle_it	1.505
r_mcbond_it	1.004
r_scbond_it	0.923
r_symmetry_vdw_refined	0.359

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.011
r_dihedral_angle_3_deg	23.809
r_dihedral_angle_4_deg	23.015
r_dihedral_angle_1_deg	9.58
r_angle_refined_deg	1.901
r_mcangle_it	1.778
r_scangle_it	1.505
r_mcbond_it	1.004
r_scbond_it	0.923
r_symmetry_vdw_refined	0.359
r_nbtor_refined	0.331
r_nbd_refined	0.285
r_xyhbond_nbd_refined	0.156
r_chiral_restr	0.123
r_symmetry_hbond_refined	0.123
r_bond_refined_d	0.017
r_gen_planes_refined	0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2348
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms	2