2RIJ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	NANODROP, 1.0M Na Citrate, 0.1M Cacodylate pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
4.38	71.89

Symmetry
Space Group	H 3 2

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	2007-08-19	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-D	0.97957, 0.95373, 0.97942	APS	23-ID-D

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	1.9	29.54	100	0.124	0.124	4.1	7.5		59121			26.2

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	1.9	1.95	100		0.011	1.068	0.7	7.5	4335

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	1.9	29.54	59119	2991	100	0.157	0.156	0.185	RANDOM	21.932

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]
1.28	0.64		1.28		-1.91

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.637
r_dihedral_angle_4_deg	18.951
r_dihedral_angle_3_deg	12.095
r_scangle_it	7.341
r_dihedral_angle_1_deg	5.982
r_scbond_it	5.439
r_mcangle_it	3.005
r_mcbond_it	2.274
r_angle_refined_deg	1.55
r_angle_other_deg	0.953

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.637
r_dihedral_angle_4_deg	18.951
r_dihedral_angle_3_deg	12.095
r_scangle_it	7.341
r_dihedral_angle_1_deg	5.982
r_scbond_it	5.439
r_mcangle_it	3.005
r_mcbond_it	2.274
r_angle_refined_deg	1.55
r_angle_other_deg	0.953
r_mcbond_other	0.567
r_symmetry_vdw_other	0.278
r_symmetry_vdw_refined	0.232
r_symmetry_hbond_refined	0.222
r_nbd_refined	0.196
r_nbd_other	0.187
r_nbtor_refined	0.176
r_xyhbond_nbd_refined	0.155
r_chiral_restr	0.096
r_nbtor_other	0.084
r_bond_refined_d	0.017
r_gen_planes_refined	0.007
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2904
Nucleic Acid Atoms
Solvent Atoms	448
Heterogen Atoms	21