2O64

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	NA ACETATE, IMIDAZOLE, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
3.3	62.72

Symmetry
Space Group	P 65

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 210			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1	1.10000	ALS	8.3.1

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	2.44	84.51	99.97	0.087	8	6	15599	15599

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)
	2.44	2.504	100		0.56	2.3	4.2	1227

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.44	84.51	15599	15599	841	99.97	0.19114	0.19114	0.18913	0.22957	RANDOM	27.272

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]
3.62	1.81		3.62		-5.43

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	3.19
r_scangle_it	2.96
r_scbond_it	1.707
r_angle_refined_deg	1.497
r_mcangle_it	1.303
r_angle_other_deg	0.852
r_mcbond_it	0.679
r_symmetry_vdw_other	0.25
r_nbd_other	0.233
r_nbd_refined	0.201

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	3.19
r_scangle_it	2.96
r_scbond_it	1.707
r_angle_refined_deg	1.497
r_mcangle_it	1.303
r_angle_other_deg	0.852
r_mcbond_it	0.679
r_symmetry_vdw_other	0.25
r_nbd_other	0.233
r_nbd_refined	0.201
r_xyhbond_nbd_refined	0.171
r_symmetry_hbond_refined	0.133
r_chiral_restr	0.092
r_nbtor_other	0.084
r_symmetry_vdw_refined	0.084
r_bond_refined_d	0.013
r_gen_planes_refined	0.005
r_gen_planes_other	0.004
r_bond_other_d	0.002