1DPE

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.58	52.36

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		IMAGE PLATE	FUJI			M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X4A		NSLS	X4A

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-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION		2	6	1	36597		93	0.169		16.2

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
p_transverse_tor	29.92
p_staggered_tor	16.47
p_planar_tor	4.156
p_scangle_it	2.815
p_scbond_it	1.885
p_mcangle_it	1.809
p_mcbond_it	1.2
p_multtor_nbd	0.265
p_xyhbond_nbd	0.226
p_singtor_nbd	0.188

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	29.92
p_staggered_tor	16.47
p_planar_tor	4.156
p_scangle_it	2.815
p_scbond_it	1.885
p_mcangle_it	1.809
p_mcbond_it	1.2
p_multtor_nbd	0.265
p_xyhbond_nbd	0.226
p_singtor_nbd	0.188
p_planar_d	0.044
p_angle_d	0.038
p_chiral_restr	0.035
p_plane_restr	0.022
p_bond_d	0.014
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor