2UW7

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.38	47.92

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	27.4	98.3	0.08	8.4	2.8		24584

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	97.9		0.32	2.7	2.7

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	27.43	24584	1297	98.2	0.239	0.235	0.318	RANDOM	27.25

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]
2.29			0.23		-2.52

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.607
r_dihedral_angle_4_deg	19.018
r_dihedral_angle_3_deg	16.007
r_dihedral_angle_1_deg	5.567
r_angle_refined_deg	1.081
r_angle_other_deg	0.816
r_symmetry_vdw_other	0.23
r_nbd_refined	0.187
r_nbd_other	0.184
r_nbtor_refined	0.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.607
r_dihedral_angle_4_deg	19.018
r_dihedral_angle_3_deg	16.007
r_dihedral_angle_1_deg	5.567
r_angle_refined_deg	1.081
r_angle_other_deg	0.816
r_symmetry_vdw_other	0.23
r_nbd_refined	0.187
r_nbd_other	0.184
r_nbtor_refined	0.18
r_symmetry_vdw_refined	0.15
r_xyhbond_nbd_refined	0.092
r_nbtor_other	0.082
r_scangle_it	0.069
r_chiral_restr	0.066
r_symmetry_hbond_refined	0.062
r_mcangle_it	0.06
r_scbond_it	0.057
r_mcbond_it	0.044
r_bond_refined_d	0.008
r_gen_planes_refined	0.004
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