Experiment: 2P0N

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	0.2 Magnesium chloride, 0.1 M Bis-Tris buffer, 25% PEG 3350, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
2.17	43.39

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	ADSC QUANTUM 315		2007-02-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.97920	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	1.41	31.65	94.6	0.087	25.9	6.8	62114	62114			20.4

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	1.41	1.44	61.1		0.475	1.92	3.8	2641

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	1.41	31.65	58977	58977	3128	94.6	0.1696	0.1696	0.1678	0.2031	RANDOM	17.165

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]
-0.97		-0.83	0.04		0.35

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.989
r_dihedral_angle_4_deg	17.832
r_dihedral_angle_3_deg	14.52
r_sphericity_free	7.191
r_scangle_it	4.984
r_dihedral_angle_1_deg	4.854
r_sphericity_bonded	4.547
r_scbond_it	3.564
r_mcangle_it	2.365
r_rigid_bond_restr	2.137

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.989
r_dihedral_angle_4_deg	17.832
r_dihedral_angle_3_deg	14.52
r_sphericity_free	7.191
r_scangle_it	4.984
r_dihedral_angle_1_deg	4.854
r_sphericity_bonded	4.547
r_scbond_it	3.564
r_mcangle_it	2.365
r_rigid_bond_restr	2.137
r_mcbond_it	1.694
r_angle_refined_deg	1.642
r_nbtor_refined	0.321
r_nbd_refined	0.23
r_xyhbond_nbd_refined	0.219
r_symmetry_vdw_refined	0.211
r_symmetry_hbond_refined	0.198
r_chiral_restr	0.102
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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2569
Nucleic Acid Atoms
Solvent Atoms	425
Heterogen Atoms	20