2UW4

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.32	46.5

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	IMAGE PLATE	RIGAKU IMAGE PLATE			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	33.3	97.1	0.12	4.2	2.9		28339

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	2.07	91.4		0.36	1.7	2.5

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	33.32	28339	1513	99.3	0.219	0.216	0.274	RANDOM	21.69

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]
1.52			-0.98		-0.54

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.932
r_dihedral_angle_4_deg	17.191
r_dihedral_angle_3_deg	15.762
r_dihedral_angle_1_deg	5.226
r_angle_refined_deg	1.038
r_angle_other_deg	0.783
r_symmetry_vdw_other	0.257
r_nbd_refined	0.189
r_nbd_other	0.182
r_nbtor_refined	0.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.932
r_dihedral_angle_4_deg	17.191
r_dihedral_angle_3_deg	15.762
r_dihedral_angle_1_deg	5.226
r_angle_refined_deg	1.038
r_angle_other_deg	0.783
r_symmetry_vdw_other	0.257
r_nbd_refined	0.189
r_nbd_other	0.182
r_nbtor_refined	0.18
r_xyhbond_nbd_refined	0.101
r_scangle_it	0.093
r_nbtor_other	0.084
r_symmetry_hbond_refined	0.084
r_mcangle_it	0.079
r_scbond_it	0.07
r_chiral_restr	0.063
r_mcbond_it	0.054
r_symmetry_vdw_refined	0.044
r_mcbond_other	0.019
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_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