Experiment: 1TFR

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.5	48

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	RIGAKU		1995-10-18	M

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

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	2.06	6	93.6	0.05		2.58		22706

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		2.06	6	2	19591		90.29	0.205	0.29	31.98

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_staggered_tor	31.4
p_planar_tor	19.7
p_scangle_it	6.939
p_scbond_it	5.192
p_mcangle_it	4.27
p_mcbond_it	2.981
p_special_tor	2
p_xyhbond_nbd	0.197
p_multtor_nbd	0.19
p_singtor_nbd	0.177

RMS Deviations
Key	Refinement Restraint Deviation
p_staggered_tor	31.4
p_planar_tor	19.7
p_scangle_it	6.939
p_scbond_it	5.192
p_mcangle_it	4.27
p_mcbond_it	2.981
p_special_tor	2
p_xyhbond_nbd	0.197
p_multtor_nbd	0.19
p_singtor_nbd	0.177
p_chiral_restr	0.071
p_planar_d	0.033
p_angle_d	0.032
p_bond_d	0.01
p_plane_restr	0.01
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_transverse_tor