3CC8

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	NANODROP, 40.0% MPD, 5.0% PEG 8000, 0.1M Cacodylate pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.33	47.14

Symmetry
Space Group	C 1 2 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 collimating mirror, toroid focusing mirror	2008-01-13	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-2	0.91837, 0.97964, 0.97978	SSRL	BL9-2

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	1.64	28.194	98.1	0.072	0.072	6.5	3.9		29308			21.775

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	1.64	1.68	96.8		0.792	0.792	0.9	3.9	2099

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	1.64	28.194	29307	1491	97.85	0.167	0.165	0.2	RANDOM	20.725

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]
0.18		-1.33	-0.19		-0.89

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.041
r_dihedral_angle_4_deg	17.299
r_dihedral_angle_3_deg	13.441
r_scangle_it	7.574
r_dihedral_angle_1_deg	6.478
r_scbond_it	5.609
r_mcangle_it	3.039
r_mcbond_it	2.481
r_angle_refined_deg	1.561
r_angle_other_deg	0.981

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.041
r_dihedral_angle_4_deg	17.299
r_dihedral_angle_3_deg	13.441
r_scangle_it	7.574
r_dihedral_angle_1_deg	6.478
r_scbond_it	5.609
r_mcangle_it	3.039
r_mcbond_it	2.481
r_angle_refined_deg	1.561
r_angle_other_deg	0.981
r_mcbond_other	0.568
r_symmetry_vdw_other	0.296
r_nbd_refined	0.218
r_symmetry_vdw_refined	0.199
r_nbd_other	0.187
r_nbtor_refined	0.181
r_xyhbond_nbd_refined	0.164
r_metal_ion_refined	0.149
r_chiral_restr	0.105
r_nbtor_other	0.087
r_symmetry_hbond_refined	0.087
r_bond_refined_d	0.017
r_gen_planes_refined	0.007
r_gen_planes_other	0.002
r_bond_other_d	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1664
Nucleic Acid Atoms
Solvent Atoms	174
Heterogen Atoms	2