3GT7

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	5.5	294	100MM BIS-TRIS, PH 5.5, 25% PEG3350, 200MM AMMONIUM ACETATE, 10% GLYCEROL, VAPOR DIFFUSION, TEMPERATURE 294K

Crystal Properties
Matthews coefficient	Solvent content
2.16	43.06

Symmetry
Space Group	P 65 2 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	ADSC QUANTUM 315		2009-03-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X29A		NSLS	X29A

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	2.04	40	94.9	0.068	11.9	7.4		10208		-0.5

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)
	2.04	2.11	99.7		0.55	2	5.8

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	SAD	THROUGHOUT	2.3	20	6928	208	98.86	0.22156	0.22102	0.23814	RANDOM	53.684

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]
-2.4	-1.2		-2.4		3.6

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.656
r_dihedral_angle_3_deg	18.893
r_dihedral_angle_4_deg	16.56
r_scangle_it	9.244
r_dihedral_angle_1_deg	8.964
r_scbond_it	5.682
r_mcangle_it	5.069
r_mcbond_it	3.002
r_angle_refined_deg	1.191
r_nbtor_refined	0.296

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.656
r_dihedral_angle_3_deg	18.893
r_dihedral_angle_4_deg	16.56
r_scangle_it	9.244
r_dihedral_angle_1_deg	8.964
r_scbond_it	5.682
r_mcangle_it	5.069
r_mcbond_it	3.002
r_angle_refined_deg	1.191
r_nbtor_refined	0.296
r_xyhbond_nbd_refined	0.16
r_nbd_refined	0.142
r_symmetry_hbond_refined	0.137
r_symmetry_vdw_refined	0.112
r_chiral_restr	0.075
r_bond_refined_d	0.009
r_gen_planes_refined	0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded