1UBS

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.8		pH 7.8

Crystal Properties
Matthews coefficient	Solvent content
2.68	54.15

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	295	IMAGE PLATE	RIGAKU RAXIS IIC		1993-05-19	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200	1.5418

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	1.9	20	89.8	0.079		2.5		56520

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		1.9	8	2	50060		84.9	0.186

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_orthonormal_tor	28.5
p_staggered_tor	20.3
p_planar_tor	7.2
p_scangle_it	6.22
p_scbond_it	4.17
p_mcangle_it	3.24
p_mcbond_it	2.13
p_multtor_nbd	0.223
p_xhyhbond_nbd	0.215
p_singtor_nbd	0.193

RMS Deviations
Key	Refinement Restraint Deviation
p_orthonormal_tor	28.5
p_staggered_tor	20.3
p_planar_tor	7.2
p_scangle_it	6.22
p_scbond_it	4.17
p_mcangle_it	3.24
p_mcbond_it	2.13
p_multtor_nbd	0.223
p_xhyhbond_nbd	0.215
p_singtor_nbd	0.193
p_chiral_restr	0.11
p_planar_d	0.051
p_angle_d	0.037
p_plane_restr	0.014
p_bond_d	0.012
p_angle_deg
p_hb_or_metal_coord
p_xyhbond_nbd
p_transverse_tor
p_special_tor