2PRV

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6	293	NANODROP, 2.5M Ammonium sulfate, 0.15M Potassium sodium tartrate, 0.1M Citric acid pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.16	42.94

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	MARMOSAIC 325 mm CCD	Flat mirror (vertical focusing)	2007-04-06	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL11-1	0.91837, 0.97928, 0.97895	SSRL	BL11-1

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	1.3	24.268	94.5	0.055	0.055	7.2	3.9		69476

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)
	1.3	1.33	92.3		0.524	0.524	1.4	3.9	5045

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	1.3	24.268	69476	3498	94.54	0.137	0.137	0.135	0.175	RANDOM	14.001

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]
-1.85	0.93	0.82	-0.65	-0.21	1.37

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.173
r_dihedral_angle_4_deg	25.872
r_dihedral_angle_3_deg	13.309
r_sphericity_free	7.676
r_scangle_it	7.009
r_dihedral_angle_1_deg	6.444
r_scbond_it	5.472
r_sphericity_bonded	5.316
r_mcangle_it	3.993
r_mcbond_it	3.222

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.173
r_dihedral_angle_4_deg	25.872
r_dihedral_angle_3_deg	13.309
r_sphericity_free	7.676
r_scangle_it	7.009
r_dihedral_angle_1_deg	6.444
r_scbond_it	5.472
r_sphericity_bonded	5.316
r_mcangle_it	3.993
r_mcbond_it	3.222
r_rigid_bond_restr	2.503
r_mcbond_other	2.137
r_angle_refined_deg	1.66
r_angle_other_deg	1.111
r_symmetry_vdw_other	0.272
r_symmetry_vdw_refined	0.229
r_nbd_refined	0.221
r_nbtor_refined	0.194
r_nbd_other	0.192
r_chiral_restr	0.189
r_symmetry_hbond_refined	0.172
r_xyhbond_nbd_refined	0.155
r_nbtor_other	0.092
r_bond_refined_d	0.017
r_gen_planes_refined	0.009
r_bond_other_d	0.002
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2483
Nucleic Acid Atoms
Solvent Atoms	248
Heterogen Atoms	70