3BJQ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.79	277	NANODROP, 25.1% PEG 200, 5.0% PEG 3000, 0.1M MES pH 5.79, VAPOR DIFFUSION, SITTING DROP, temperature 277K
2	VAPOR DIFFUSION, SITTING DROP	6	277	NANODROP, 30.0% PEG 200, 5.0% PEG 3000, 0.1M MES pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K

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	CCD	MARMOSAIC 300 mm CCD	Adjustable focusing mirrors in K-B geometry	2007-10-25	M	SINGLE WAVELENGTH
2	2	x-ray	100	CCD	MARMOSAIC 325 mm CCD	Flat mirror (vertical focusing)	2007-04-09	M	MAD

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	2.05	49.147	99.7	0.091	11.24	5.49		216795		-3	33.52

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	2.05	2.08	99.3		0.847	1.7	3.78

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	MAD	THROUGHOUT	2.05	49.147	216789	3532	100	0.186	0.186	0.227	THIN SHELLS	43.017

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]
1.64		0.1	-1.2		-0.39

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.124
r_dihedral_angle_3_deg	12.783
r_dihedral_angle_4_deg	11.565
r_scangle_it	5.874
r_dihedral_angle_1_deg	4.751
r_scbond_it	4.244
r_mcangle_it	2.337
r_mcbond_it	1.491
r_angle_refined_deg	1.399
r_angle_other_deg	0.892

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.124
r_dihedral_angle_3_deg	12.783
r_dihedral_angle_4_deg	11.565
r_scangle_it	5.874
r_dihedral_angle_1_deg	4.751
r_scbond_it	4.244
r_mcangle_it	2.337
r_mcbond_it	1.491
r_angle_refined_deg	1.399
r_angle_other_deg	0.892
r_mcbond_other	0.417
r_symmetry_vdw_other	0.216
r_symmetry_hbond_refined	0.213
r_nbd_refined	0.204
r_nbd_other	0.193
r_nbtor_refined	0.178
r_symmetry_vdw_refined	0.165
r_xyhbond_nbd_refined	0.157
r_nbtor_other	0.087
r_chiral_restr	0.08
r_xyhbond_nbd_other	0.073
r_bond_refined_d	0.013
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	22752
Nucleic Acid Atoms
Solvent Atoms	1336
Heterogen Atoms	262