1OXO

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.35	47.6

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray		DIFFRACTOMETER	ENRAF-NONIUS FAST		1991-01-19	M

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

Statistics
Diffraction ID	Structure Solution Method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION		2.3	8	25169					18.7

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
p_transverse_tor	25.8
p_staggered_tor	19.3
p_scangle_it	13.7
p_scbond_it	10.9
p_mcangle_it	6.9
p_mcbond_it	5.1
p_planar_tor	2.1
p_multtor_nbd	0.26
p_chiral_restr	0.246
p_xyhbond_nbd	0.224

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	25.8
p_staggered_tor	19.3
p_scangle_it	13.7
p_scbond_it	10.9
p_mcangle_it	6.9
p_mcbond_it	5.1
p_planar_tor	2.1
p_multtor_nbd	0.26
p_chiral_restr	0.246
p_xyhbond_nbd	0.224
p_singtor_nbd	0.181
p_angle_d	0.03
p_bond_d	0.009
p_plane_restr	0.008
p_angle_deg
p_planar_d
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor