Experiment: 2NP5

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7.4	293	0.2M Ca Chloride, 0.1M HEPES pH 7.4, 20% PEG3350, 0.3M NDSB195, VAPOR DIFFUSION, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.06	40.35

Symmetry
Space Group	P 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	SBC-3	mirror	2006-10-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-BM	0.97907	APS	19-BM

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	1.8	50	96.7	0.07	0.063	24.6	2.3	63744	61651		-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.8	1.83	94.6		0.402	0.376	1.9	2.3	3019

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	1.8	25.8	58508	58508	3130	95.47	0.17881	0.17664	0.21946	RANDOM	33.106

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]
0.4		-0.21	0.15	-0.26	-0.79

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.36
r_dihedral_angle_4_deg	17.997
r_dihedral_angle_3_deg	14.953
r_dihedral_angle_1_deg	5.341
r_scangle_it	4.769
r_scbond_it	3.295
r_mcangle_it	1.563
r_angle_refined_deg	1.508
r_mcbond_it	1.097
r_nbtor_refined	0.303

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.36
r_dihedral_angle_4_deg	17.997
r_dihedral_angle_3_deg	14.953
r_dihedral_angle_1_deg	5.341
r_scangle_it	4.769
r_scbond_it	3.295
r_mcangle_it	1.563
r_angle_refined_deg	1.508
r_mcbond_it	1.097
r_nbtor_refined	0.303
r_nbd_refined	0.218
r_symmetry_hbond_refined	0.214
r_symmetry_vdw_refined	0.2
r_xyhbond_nbd_refined	0.16
r_chiral_restr	0.107
r_bond_refined_d	0.019
r_gen_planes_refined	0.006
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	5289
Nucleic Acid Atoms
Solvent Atoms	421
Heterogen Atoms	106