2OP5

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.3	277	NANODROP, 0.2M Potassium formate, 20.0% PEG 3350, No Buffer, pH 7.3, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.07	40.7

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	MARMOSAIC 300 mm CCD	Adjustable focusing mirrors in K-B geometry	2006-10-20	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-D	0.94645, 0.97942, 0.97921	APS	23-ID-D

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	48.34	99.6	0.15	7.22			36082			25.76

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	2.28	98.8		0.683	1.8		3630

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	2.2	48.34	36027	1799	99.67	0.233	0.233	0.23	0.292	RANDOM	27.408

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]
0.43			1.26		-1.68

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.52
r_dihedral_angle_4_deg	16.868
r_dihedral_angle_3_deg	11.613
r_dihedral_angle_1_deg	3.367
r_scangle_it	2.561
r_scbond_it	1.764
r_angle_refined_deg	1.51
r_mcangle_it	1.371
r_mcbond_it	0.904
r_angle_other_deg	0.863

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.52
r_dihedral_angle_4_deg	16.868
r_dihedral_angle_3_deg	11.613
r_dihedral_angle_1_deg	3.367
r_scangle_it	2.561
r_scbond_it	1.764
r_angle_refined_deg	1.51
r_mcangle_it	1.371
r_mcbond_it	0.904
r_angle_other_deg	0.863
r_mcbond_other	0.211
r_xyhbond_nbd_refined	0.195
r_symmetry_hbond_refined	0.192
r_nbd_refined	0.183
r_nbtor_refined	0.183
r_nbd_other	0.158
r_symmetry_vdw_other	0.151
r_symmetry_vdw_refined	0.144
r_chiral_restr	0.085
r_nbtor_other	0.085
r_xyhbond_nbd_other	0.028
r_bond_refined_d	0.014
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	5307
Nucleic Acid Atoms
Solvent Atoms	161
Heterogen Atoms	36