2UV7

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
1.86	33.38

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	100	IMAGE PLATE	RIGAKU IMAGE PLATE		2005-09-16	M	SINGLE WAVELENGTH

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

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	48.8	99.8	0.06		3.61		9530

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	OTHER	THROUGHOUT	2	34.94	9026	483	99.8	0.162	0.158	0.23	RANDOM	17.28

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]
-0.62		-0.19	0.54		-0.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.778
r_dihedral_angle_4_deg	24.72
r_dihedral_angle_3_deg	14.92
r_dihedral_angle_1_deg	5.6
r_angle_refined_deg	1.344
r_angle_other_deg	0.998
r_xyhbond_nbd_refined	0.33
r_symmetry_hbond_refined	0.282
r_nbd_refined	0.219
r_symmetry_vdw_refined	0.213

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.778
r_dihedral_angle_4_deg	24.72
r_dihedral_angle_3_deg	14.92
r_dihedral_angle_1_deg	5.6
r_angle_refined_deg	1.344
r_angle_other_deg	0.998
r_xyhbond_nbd_refined	0.33
r_symmetry_hbond_refined	0.282
r_nbd_refined	0.219
r_symmetry_vdw_refined	0.213
r_nbd_other	0.192
r_symmetry_vdw_other	0.178
r_nbtor_refined	0.17
r_scangle_it	0.148
r_scbond_it	0.117
r_mcangle_it	0.113
r_mcbond_it	0.089
r_nbtor_other	0.083
r_chiral_restr	0.072
r_bond_refined_d	0.014
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded