2Q7B

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5	277	NANODROP, 10.0% PEG 6000, 0.1M Citrate pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.65	53.6

Symmetry
Space Group	P 31 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	2007-05-13	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-2	0.91837, 0.97932	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	2	29.437	100	0.102	0.102	5.6	9.1		16338			19.7

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	100		1.229	1.229	0.6	9.2	1166

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	29.437	16309	821	99.94	0.187	0.185	0.223	RANDOM	38.044

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]
0.09	0.04		0.09		-0.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.839
r_dihedral_angle_4_deg	14.132
r_dihedral_angle_3_deg	12.379
r_scangle_it	5.858
r_scbond_it	4.539
r_dihedral_angle_1_deg	3.647
r_mcangle_it	2.477
r_mcbond_it	1.618
r_angle_refined_deg	1.511
r_angle_other_deg	0.942

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.839
r_dihedral_angle_4_deg	14.132
r_dihedral_angle_3_deg	12.379
r_scangle_it	5.858
r_scbond_it	4.539
r_dihedral_angle_1_deg	3.647
r_mcangle_it	2.477
r_mcbond_it	1.618
r_angle_refined_deg	1.511
r_angle_other_deg	0.942
r_mcbond_other	0.364
r_nbd_refined	0.191
r_nbtor_refined	0.182
r_xyhbond_nbd_refined	0.179
r_nbd_other	0.161
r_symmetry_vdw_other	0.126
r_chiral_restr	0.12
r_symmetry_vdw_refined	0.114
r_symmetry_hbond_refined	0.108
r_nbtor_other	0.086
r_bond_refined_d	0.018
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	1362
Nucleic Acid Atoms
Solvent Atoms	92
Heterogen Atoms	14