2UV6

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		pH 8.00

Crystal Properties
Matthews coefficient	Solvent content
1.85	33.14

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		2005-08-16	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	34.89	97.9	0.09	7.9	3.57		9542

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	34.89	8864	479	98	0.176	0.172	0.247	RANDOM	17.04

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]
-0.32		0.19	0.34		0.16

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.647
r_dihedral_angle_4_deg	19.819
r_dihedral_angle_3_deg	14.782
r_dihedral_angle_1_deg	5.588
r_angle_refined_deg	1.316
r_angle_other_deg	0.956
r_xyhbond_nbd_refined	0.276
r_nbd_refined	0.222
r_nbd_other	0.185
r_nbtor_refined	0.169

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.647
r_dihedral_angle_4_deg	19.819
r_dihedral_angle_3_deg	14.782
r_dihedral_angle_1_deg	5.588
r_angle_refined_deg	1.316
r_angle_other_deg	0.956
r_xyhbond_nbd_refined	0.276
r_nbd_refined	0.222
r_nbd_other	0.185
r_nbtor_refined	0.169
r_symmetry_vdw_other	0.168
r_symmetry_hbond_refined	0.167
r_symmetry_vdw_refined	0.154
r_scangle_it	0.138
r_mcangle_it	0.118
r_scbond_it	0.107
r_mcbond_it	0.096
r_nbtor_other	0.082
r_chiral_restr	0.071
r_bond_refined_d	0.013
r_gen_planes_refined	0.005
r_bond_other_d	0.001
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