1HXF

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.62	49

Symmetry
Space Group	C 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray		AREA DETECTOR	SIEMENS		1996-02-20	M

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

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		2.1	7	3	13281			0.151			31

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	29
p_staggered_tor	22.9
p_scangle_it	4
p_planar_tor	4
p_scbond_it	3
p_mcangle_it	2.5
p_mcbond_it	1.7
p_multtor_nbd	0.3
p_xyhbond_nbd	0.26
p_singtor_nbd	0.23

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	29
p_staggered_tor	22.9
p_scangle_it	4
p_planar_tor	4
p_scbond_it	3
p_mcangle_it	2.5
p_mcbond_it	1.7
p_multtor_nbd	0.3
p_xyhbond_nbd	0.26
p_singtor_nbd	0.23
p_chiral_restr	0.181
p_planar_d	0.061
p_angle_d	0.049
p_plane_restr	0.033
p_bond_d	0.014
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor