2QJ8

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		277	NANODROP, 20.0% PEG 3350, 0.2M Potassium citrate, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.29	46.3

Symmetry
Space Group	P 21 21 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	ADSC QUANTUM 4	1m long Rh coated bent cylindrical mirror for horizontal and vertical focusing	2007-06-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL1-5	0.978662	SSRL	BL1-5

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	2	29.643	99.8	0.105	0.105	11.5	4.6		45402			26.79

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	2	2.05	98.7		0.782	0.782	1.7	3.8	3268

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	2	29.643	45330	2286	99.77	0.209	0.207	0.254	RANDOM	24.569

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]
-1.57			-0.25		1.82

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.683
r_dihedral_angle_3_deg	11.336
r_dihedral_angle_4_deg	11.075
r_scangle_it	5.896
r_scbond_it	4.346
r_dihedral_angle_1_deg	4.003
r_mcangle_it	2.53
r_mcbond_it	1.792
r_angle_refined_deg	1.786
r_angle_other_deg	1.367

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.683
r_dihedral_angle_3_deg	11.336
r_dihedral_angle_4_deg	11.075
r_scangle_it	5.896
r_scbond_it	4.346
r_dihedral_angle_1_deg	4.003
r_mcangle_it	2.53
r_mcbond_it	1.792
r_angle_refined_deg	1.786
r_angle_other_deg	1.367
r_mcbond_other	0.663
r_symmetry_hbond_refined	0.193
r_xyhbond_nbd_refined	0.169
r_nbd_refined	0.165
r_nbtor_refined	0.16
r_nbd_other	0.149
r_symmetry_vdw_other	0.133
r_chiral_restr	0.103
r_nbtor_other	0.082
r_symmetry_vdw_refined	0.075
r_bond_refined_d	0.014
r_gen_planes_refined	0.006
r_bond_other_d	0.004
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4499
Nucleic Acid Atoms
Solvent Atoms	282
Heterogen Atoms