4WR8

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	293.15	2.0M ammonium sulfate, 0.1M Tris-HCl pH 7, 3% isopropanol

Crystal Properties
Matthews coefficient	Solvent content
2.88	57.4

Symmetry
Space Group	P 4 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 315r		2013-11-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 24-ID-E	0.97920	APS	24-ID-E

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	2.6	50	99.3	0.193	7.8	4.3		80508

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	2.6	2.69	99.6		1.65	4.2

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	2.6	50	76047	4016	99.23	0.22485	0.2219	0.28048	RANDOM	23.847

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]
0.92			0.92		-1.84

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.708
r_dihedral_angle_4_deg	14.357
r_dihedral_angle_3_deg	12.941
r_dihedral_angle_1_deg	5.761
r_long_range_B_refined	4.15
r_long_range_B_other	4.138
r_scangle_other	1.759
r_mcangle_it	1.7
r_mcangle_other	1.7
r_angle_refined_deg	1.39

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.708
r_dihedral_angle_4_deg	14.357
r_dihedral_angle_3_deg	12.941
r_dihedral_angle_1_deg	5.761
r_long_range_B_refined	4.15
r_long_range_B_other	4.138
r_scangle_other	1.759
r_mcangle_it	1.7
r_mcangle_other	1.7
r_angle_refined_deg	1.39
r_scbond_it	1.107
r_scbond_other	1.102
r_mcbond_it	1.007
r_mcbond_other	1.007
r_angle_other_deg	0.763
r_chiral_restr	0.071
r_bond_refined_d	0.009
r_gen_planes_refined	0.005
r_bond_other_d	0.001
r_gen_planes_other	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