Experiment: 2O8N

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.6	293	0.1 M sodium acetate, 1.5 M ammonium sulfate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K, pH 4.60

Crystal Properties
Matthews coefficient	Solvent content
3	59.01

Symmetry
Space Group	H 3 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	SBC-3	MIRRORS	2005-10-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-BM		APS	19-BM

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	80.32		0.111	56.4	13.7		24177		-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	2.07	100		0.653	8.9	12.3

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	2	80.32	24177	22255	1191	96.7	0.171	0.169	0.196	RANDOM	25.2

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]
-0.87	-0.44		-0.87		1.31

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.67
r_dihedral_angle_4_deg	20.715
r_dihedral_angle_3_deg	15.314
r_dihedral_angle_1_deg	12.099
r_angle_refined_deg	1.596
r_mcangle_it	0.728
r_mcbond_it	0.472
r_nbtor_refined	0.317
r_symmetry_hbond_refined	0.271
r_nbd_refined	0.217

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.67
r_dihedral_angle_4_deg	20.715
r_dihedral_angle_3_deg	15.314
r_dihedral_angle_1_deg	12.099
r_angle_refined_deg	1.596
r_mcangle_it	0.728
r_mcbond_it	0.472
r_nbtor_refined	0.317
r_symmetry_hbond_refined	0.271
r_nbd_refined	0.217
r_symmetry_vdw_refined	0.215
r_xyhbond_nbd_refined	0.17
r_scbond_it	0.161
r_scangle_it	0.148
r_chiral_restr	0.114
r_bond_refined_d	0.017
r_gen_planes_refined	0.009
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	1808
Nucleic Acid Atoms
Solvent Atoms	284
Heterogen Atoms	6