2UW8

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.3	46.01

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	100					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	30.6	98.5	0.07	9.9	2.7		27851

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2	2.11	98		0.32	2.3	2.4

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	MOLECULAR REPLACEMENT	THROUGHOUT	2	30.62	27851	1486	98.2	0.188	0.185	0.233	RANDOM	19.8

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]
1.27			0.15		-1.42

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.781
r_dihedral_angle_4_deg	16.199
r_dihedral_angle_3_deg	14.443
r_dihedral_angle_1_deg	5.117
r_angle_refined_deg	1.025
r_angle_other_deg	0.792
r_symmetry_vdw_other	0.245
r_nbd_refined	0.193
r_nbd_other	0.183
r_nbtor_refined	0.182

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.781
r_dihedral_angle_4_deg	16.199
r_dihedral_angle_3_deg	14.443
r_dihedral_angle_1_deg	5.117
r_angle_refined_deg	1.025
r_angle_other_deg	0.792
r_symmetry_vdw_other	0.245
r_nbd_refined	0.193
r_nbd_other	0.183
r_nbtor_refined	0.182
r_xyhbond_nbd_refined	0.109
r_scangle_it	0.093
r_nbtor_other	0.082
r_mcangle_it	0.079
r_scbond_it	0.07
r_chiral_restr	0.064
r_mcbond_it	0.054
r_symmetry_hbond_refined	0.048
r_symmetry_vdw_refined	0.043
r_bond_refined_d	0.007
r_gen_planes_refined	0.003
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