2QVN

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2PGF	PDB entry 2PGF

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	27.3% PEG 20000, 0.1 M CHES pH 9.5, 0.1 M Sodium phosphate monobasic, 5 mM Guanosine, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.08	60.07

Symmetry
Space Group	C 2 2 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 325 mm CCD	mirrors	2007-04-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL11-1	0.91837	SSRL	BL11-1

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	2.19	40	99.6	0.146	5.6	6.6	27968	27968			30.2

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	2.19	2.28	97.1		0.678	1.7	5	2662

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	FOURIER SYNTHESIS	THROUGHOUT	PDB entry 2PGF	2.19	35	27942	27942	1404	98.94	0.175	0.175	0.172	0.232	RANDOM	29.408

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]
1.8			-2.19		0.39

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.164
r_dihedral_angle_4_deg	20.21
r_dihedral_angle_3_deg	12.769
r_scangle_it	5.854
r_dihedral_angle_1_deg	5.344
r_scbond_it	4.349
r_mcangle_it	2.686
r_mcbond_it	2.067
r_angle_refined_deg	1.043
r_angle_other_deg	0.825

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.164
r_dihedral_angle_4_deg	20.21
r_dihedral_angle_3_deg	12.769
r_scangle_it	5.854
r_dihedral_angle_1_deg	5.344
r_scbond_it	4.349
r_mcangle_it	2.686
r_mcbond_it	2.067
r_angle_refined_deg	1.043
r_angle_other_deg	0.825
r_mcbond_other	0.368
r_symmetry_vdw_other	0.27
r_nbd_refined	0.19
r_nbtor_refined	0.173
r_nbd_other	0.17
r_xyhbond_nbd_refined	0.126
r_symmetry_hbond_refined	0.094
r_symmetry_vdw_refined	0.085
r_nbtor_other	0.083
r_chiral_restr	0.059
r_bond_refined_d	0.008
r_gen_planes_refined	0.003
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2923
Nucleic Acid Atoms
Solvent Atoms	129
Heterogen Atoms	33