4PNC

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.1	293	PEG 4000, COBALT CHLORIDE, HEPES, METHIONINE, SODIUM CHLORIDE, POTASSIUM CHLORIDE, PH 7.1

Crystal Properties
Matthews coefficient	Solvent content
1.99	38.11

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MAR scanner 345 mm plate	MONTEL MIRRORS	2008-02-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SEALED TUBE	OTHER	1.5418

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.54	30	92.1	0.025	31.09	3.2		61073			17.883

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.55	1.6	84.6		0.113	10.67	3.01

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	1.54	19.69	29747	1566	91.97	0.13373	0.13205	0.16533	RANDOM	12.864

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]
-0.08		-0.41	0.78		-0.3

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.656
r_dihedral_angle_4_deg	18.428
r_dihedral_angle_3_deg	11.565
r_long_range_B_refined	6.782
r_dihedral_angle_1_deg	6.397
r_long_range_B_other	6.34
r_scangle_other	3.81
r_scbond_it	2.511
r_scbond_other	2.51
r_angle_refined_deg	2.272

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.656
r_dihedral_angle_4_deg	18.428
r_dihedral_angle_3_deg	11.565
r_long_range_B_refined	6.782
r_dihedral_angle_1_deg	6.397
r_long_range_B_other	6.34
r_scangle_other	3.81
r_scbond_it	2.511
r_scbond_other	2.51
r_angle_refined_deg	2.272
r_mcangle_other	1.983
r_mcangle_it	1.955
r_mcbond_it	1.3
r_mcbond_other	1.21
r_angle_other_deg	0.963
r_chiral_restr	0.129
r_bond_refined_d	0.024
r_gen_planes_refined	0.012
r_bond_other_d	0.002
r_gen_planes_other	0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2032
Nucleic Acid Atoms
Solvent Atoms	475
Heterogen Atoms	18