Experiment: 268D

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.1		pH 7.10

Crystal Properties
Matthews coefficient	Solvent content
2.21	44.3

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	RIGAKU RAXIS IIC		1995-05-19	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200

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	2.02	40.2		0.0567				10301

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	Mean Isotropic B
X-RAY DIFFRACTION	MIR	2.02		4	4308		90.5	0.16		0.17

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_phos_bond_it	12.684
n_sugar_angle_it	12.593
n_phos_angle_it	11.982
n_sugar_bond_it	11.089
n_multtor_nbd	0.287
n_singtor_nbd	0.162
n_chiral_restr	0.074
n_phos_bond_angle_d	0.072
n_plane_restr	0.039
n_phos_bond_d	0.036

RMS Deviations
Key	Refinement Restraint Deviation
n_phos_bond_it	12.684
n_sugar_angle_it	12.593
n_phos_angle_it	11.982
n_sugar_bond_it	11.089
n_multtor_nbd	0.287
n_singtor_nbd	0.162
n_chiral_restr	0.074
n_phos_bond_angle_d	0.072
n_plane_restr	0.039
n_phos_bond_d	0.036
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_sugar_bond_d
n_sugar_bond_angle_d
n_xhyhbond_nbd