2UW9

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.27	45.51

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	2.1	44.9	98	0.15	4.6	2.9		20582

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	2.1	2.18	96.7		0.42	2.5	2.9

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	2.1	44.93	20582	1092	98	0.226	0.222	0.305	RANDOM	25.77

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]
-1.04			-0.56		1.61

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.843
r_dihedral_angle_4_deg	18.313
r_dihedral_angle_3_deg	16.824
r_dihedral_angle_1_deg	6.532
r_angle_refined_deg	1.462
r_angle_other_deg	0.918
r_symmetry_vdw_other	0.285
r_symmetry_vdw_refined	0.245
r_nbd_refined	0.208
r_nbd_other	0.198

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.843
r_dihedral_angle_4_deg	18.313
r_dihedral_angle_3_deg	16.824
r_dihedral_angle_1_deg	6.532
r_angle_refined_deg	1.462
r_angle_other_deg	0.918
r_symmetry_vdw_other	0.285
r_symmetry_vdw_refined	0.245
r_nbd_refined	0.208
r_nbd_other	0.198
r_nbtor_refined	0.188
r_scangle_it	0.157
r_scbond_it	0.135
r_mcangle_it	0.134
r_xyhbond_nbd_refined	0.118
r_mcbond_it	0.107
r_nbtor_other	0.086
r_chiral_restr	0.08
r_symmetry_hbond_refined	0.076
r_mcbond_other	0.055
r_bond_refined_d	0.014
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_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