2NN5

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	294	0.2 M magnesium chloride, 0.1 M MES buffer, 30% PEG 4000, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K

Crystal Properties
Matthews coefficient	Solvent content
2	38.63

Symmetry
Space Group	I 2 2 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	ADSC QUANTUM 315		2006-04-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.979	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	1.45	34.52	99.9	0.11	36.2	17	31303	31303			23.5

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	1.45	1.48	98.2		0.582	2.07	4.7	1684

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	1.45	34.52	31125	31125	2392	99.22	0.1535	0.1535	0.1502	0.1932	RANDOM	19.501

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]
-0.39			0.6		-0.21

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.509
r_dihedral_angle_3_deg	15.293
r_dihedral_angle_4_deg	13.803
r_sphericity_free	6.817
r_dihedral_angle_1_deg	5.73
r_scangle_it	5.223
r_sphericity_bonded	4.462
r_scbond_it	4.322
r_rigid_bond_restr	3.677
r_mcangle_it	2.661

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.509
r_dihedral_angle_3_deg	15.293
r_dihedral_angle_4_deg	13.803
r_sphericity_free	6.817
r_dihedral_angle_1_deg	5.73
r_scangle_it	5.223
r_sphericity_bonded	4.462
r_scbond_it	4.322
r_rigid_bond_restr	3.677
r_mcangle_it	2.661
r_angle_refined_deg	1.9
r_mcbond_it	1.891
r_nbtor_refined	0.324
r_symmetry_vdw_refined	0.299
r_symmetry_hbond_refined	0.248
r_nbd_refined	0.243
r_xyhbond_nbd_refined	0.22
r_chiral_restr	0.18
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	1423
Nucleic Acid Atoms
Solvent Atoms	231
Heterogen Atoms	10