5DW3

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.85	298	25% PEG3350 0.1 M HEPES pH 7.85

Crystal Properties
Matthews coefficient	Solvent content
2.13	42.29

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	PIXEL	PSI PILATUS 6M		2015-02-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL12-2	0.9795	SSRL	BL12-2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.74	80	98.7	18	9.8		140124

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.74	1.77	75		1	5.4

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		THROUGHOUT	1.74	40	140124	7347	98.42	0.18666	0.18467	0.22421	RANDOM	40.797

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]
2.07			1.85		-3.91

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.605
r_dihedral_angle_4_deg	15.874
r_dihedral_angle_3_deg	14.559
r_dihedral_angle_1_deg	6.532
r_long_range_B_refined	5.626
r_long_range_B_other	5.616
r_scangle_other	3.277
r_scbond_it	2.166
r_scbond_other	2.162
r_mcangle_it	2.077

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.605
r_dihedral_angle_4_deg	15.874
r_dihedral_angle_3_deg	14.559
r_dihedral_angle_1_deg	6.532
r_long_range_B_refined	5.626
r_long_range_B_other	5.616
r_scangle_other	3.277
r_scbond_it	2.166
r_scbond_other	2.162
r_mcangle_it	2.077
r_mcangle_other	2.077
r_angle_refined_deg	1.882
r_mcbond_it	1.457
r_mcbond_other	1.457
r_angle_other_deg	0.947
r_chiral_restr	0.123
r_bond_refined_d	0.019
r_gen_planes_refined	0.014
r_gen_planes_other	0.002
r_bond_other_d	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded