167D

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		277	VAPOR DIFFUSION, SITTING DROP, temperature 277.00K

Crystal Properties
Matthews coefficient	Solvent content
2.51	50.99

Symmetry
Space Group	P 32 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	277	IMAGE PLATE	RIGAKU RAXIS II

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.3						2726	2

Statistics
Diffraction ID	Structure Solution Method	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION		2.3	8	2	2726			0.2

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]

RMS Deviations
Key	Refinement Restraint Deviation
n_sugar_angle_it	8.069
n_phos_angle_it	7.943
n_sugar_bond_it	6.612
n_phos_bond_it	6.32
n_chiral_restr	0.177
n_singtor_nbd	0.104
n_multtor_nbd	0.1
n_phos_bond_angle_d	0.09
n_sugar_bond_angle_d	0.058
n_phos_bond_d	0.035

RMS Deviations
Key	Refinement Restraint Deviation
n_sugar_angle_it	8.069
n_phos_angle_it	7.943
n_sugar_bond_it	6.612
n_phos_bond_it	6.32
n_chiral_restr	0.177
n_singtor_nbd	0.104
n_multtor_nbd	0.1
n_phos_bond_angle_d	0.09
n_sugar_bond_angle_d	0.058
n_phos_bond_d	0.035
n_sugar_bond_d	0.031
n_plane_restr	0.02
n_bond_d
n_angle_d
n_planar_d
n_hb_or_metal_coord
n_bond_angle_restr
n_dihedral_angle_restr
n_impr_tor
n_xhyhbond_nbd