2UW5

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.37	47.66

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	2.14	30.4	99.8	0.09	7.5	2.6		22458

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	2.14	2.26	99.4		0.35	2.1	2.6

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	2.14	30.45	22458	1174	98.3	0.207	0.204	0.259	RANDOM	19.37

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]
1.39			-0.15		-1.24

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.724
r_dihedral_angle_4_deg	16.88
r_dihedral_angle_3_deg	16.111
r_dihedral_angle_1_deg	5.269
r_angle_refined_deg	0.941
r_angle_other_deg	0.764
r_symmetry_vdw_other	0.238
r_nbd_refined	0.185
r_nbtor_refined	0.182
r_nbd_other	0.179

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.724
r_dihedral_angle_4_deg	16.88
r_dihedral_angle_3_deg	16.111
r_dihedral_angle_1_deg	5.269
r_angle_refined_deg	0.941
r_angle_other_deg	0.764
r_symmetry_vdw_other	0.238
r_nbd_refined	0.185
r_nbtor_refined	0.182
r_nbd_other	0.179
r_symmetry_vdw_refined	0.148
r_nbtor_other	0.083
r_xyhbond_nbd_refined	0.083
r_scangle_it	0.071
r_symmetry_hbond_refined	0.069
r_mcangle_it	0.062
r_chiral_restr	0.057
r_scbond_it	0.051
r_mcbond_it	0.041
r_bond_refined_d	0.005
r_gen_planes_refined	0.002
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