1OUT

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.91	55

Symmetry
Space Group	P 65 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	293	IMAGE PLATE	MAR scanner 300 mm plate			M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX9.6		SRS	PX9.6

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	14704			0.162	0.247	23.3

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	31.785
p_staggered_tor	19.99
p_scangle_it	9.641
p_scbond_it	7.599
p_mcangle_it	4.547
p_mcbond_it	3.063
p_planar_tor	2.7
p_multtor_nbd	0.275
p_singtor_nbd	0.192
p_xyhbond_nbd	0.181

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	31.785
p_staggered_tor	19.99
p_scangle_it	9.641
p_scbond_it	7.599
p_mcangle_it	4.547
p_mcbond_it	3.063
p_planar_tor	2.7
p_multtor_nbd	0.275
p_singtor_nbd	0.192
p_xyhbond_nbd	0.181
p_chiral_restr	0.096
p_planar_d	0.035
p_angle_d	0.03
p_bond_d	0.014
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor