3E3X

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5	277	0.1 M Hepes, 20 % PEG 4k 10% Isopropanol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.35	47.72

Symmetry
Space Group	C 2 2 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray		CCD	ADSC QUANTUM 315	MIRRORS	2008-07-30	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	1.95	40	99.8	0.09	29.8	7.3		25871		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	1.95	1.98	100		0.56	4	7.2

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	1.95	40	25838	24524	1314	99.6	0.174	0.172	0.223	RANDOM	17.25

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]
0.62			-0.85		0.24

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.381
r_dihedral_angle_4_deg	15.382
r_dihedral_angle_3_deg	14.358
r_dihedral_angle_1_deg	6.465
r_scangle_it	4.618
r_scbond_it	3.065
r_angle_refined_deg	1.845
r_mcangle_it	1.597
r_mcbond_it	1.39
r_angle_other_deg	0.989

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.381
r_dihedral_angle_4_deg	15.382
r_dihedral_angle_3_deg	14.358
r_dihedral_angle_1_deg	6.465
r_scangle_it	4.618
r_scbond_it	3.065
r_angle_refined_deg	1.845
r_mcangle_it	1.597
r_mcbond_it	1.39
r_angle_other_deg	0.989
r_symmetry_hbond_refined	0.55
r_mcbond_other	0.312
r_symmetry_vdw_other	0.306
r_nbd_other	0.216
r_nbd_refined	0.214
r_xyhbond_nbd_refined	0.182
r_nbtor_refined	0.177
r_symmetry_vdw_refined	0.175
r_chiral_restr	0.099
r_nbtor_other	0.091
r_bond_refined_d	0.019
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
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	2261
Nucleic Acid Atoms
Solvent Atoms	203
Heterogen Atoms	13