2Q9R

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6	277	NANODROP, 2.4M (NH4)2SO4, 0.1M MES pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.57	52.11

Symmetry
Space Group	C 2 2 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 325 mm CCD	Flat collimating mirror, toroid focusing mirror	2007-06-03	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-2	0.91837, 0.97922, 0.97905	SSRL	BL9-2

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	1.91	29.062	99.2	0.041	13.64			18196		-3	42.205

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	1.91	1.98	97.2		0.633	1.6

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	1.91	29.062	18169	923	99.57	0.171	0.169	0.215	RANDOM	37.634

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]
-1.06			1.07		-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.01
r_dihedral_angle_4_deg	19.123
r_dihedral_angle_3_deg	13.335
r_scangle_it	8.186
r_scbond_it	5.987
r_dihedral_angle_1_deg	4.73
r_mcangle_it	3.325
r_mcbond_it	2.169
r_angle_refined_deg	1.456
r_angle_other_deg	0.976

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.01
r_dihedral_angle_4_deg	19.123
r_dihedral_angle_3_deg	13.335
r_scangle_it	8.186
r_scbond_it	5.987
r_dihedral_angle_1_deg	4.73
r_mcangle_it	3.325
r_mcbond_it	2.169
r_angle_refined_deg	1.456
r_angle_other_deg	0.976
r_mcbond_other	0.547
r_nbd_refined	0.221
r_symmetry_vdw_refined	0.218
r_symmetry_vdw_other	0.187
r_nbtor_refined	0.183
r_nbd_other	0.174
r_symmetry_hbond_refined	0.17
r_xyhbond_nbd_refined	0.163
r_nbtor_other	0.089
r_chiral_restr	0.085
r_bond_refined_d	0.017
r_gen_planes_refined	0.006
r_bond_other_d	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1503
Nucleic Acid Atoms
Solvent Atoms	124
Heterogen Atoms	59