1Y80

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	modified microbatch	6.7	291	0.1M Sodium HEPES, 1.6M ammonium sulfate, 30% 1,6-hexanediol, pH 6.7, modified microbatch, temperature 291K

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	MARMOSAIC 300 mm CCD			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID	1.5798	APS	22-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	1.6	50		0.077				13939

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	1.6	1.66	38.6		0.216

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	1.7	41.63	12184	528	91.51	0.1757	0.17425	0.2101	RANDOM	14.075

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]
0.32			-1.09		0.77

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.32
r_dihedral_angle_3_deg	10.938
r_dihedral_angle_1_deg	4.929
r_dihedral_angle_4_deg	3.964
r_scangle_it	3.029
r_mcangle_it	2.299
r_scbond_it	2.077
r_angle_refined_deg	1.954
r_mcbond_it	1.861
r_angle_other_deg	0.753

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.32
r_dihedral_angle_3_deg	10.938
r_dihedral_angle_1_deg	4.929
r_dihedral_angle_4_deg	3.964
r_scangle_it	3.029
r_mcangle_it	2.299
r_scbond_it	2.077
r_angle_refined_deg	1.954
r_mcbond_it	1.861
r_angle_other_deg	0.753
r_mcbond_other	0.466
r_symmetry_vdw_other	0.231
r_nbd_refined	0.205
r_nbd_other	0.171
r_nbtor_refined	0.162
r_symmetry_vdw_refined	0.102
r_xyhbond_nbd_refined	0.096
r_nbtor_other	0.081
r_symmetry_hbond_refined	0.075
r_chiral_restr	0.067
r_bond_refined_d	0.015
r_gen_planes_refined	0.005
r_bond_other_d	0.003
r_gen_planes_other	0.002
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	909
Nucleic Acid Atoms
Solvent Atoms	72
Heterogen Atoms	96