4ZAY

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		297	12% PEG 3350, 150mM sodium thiocyanate, and 100mM Tris pH 7.2

Crystal Properties
Matthews coefficient	Solvent content
2.67	53.86

Symmetry
Space Group	F 2 3

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		2014-08-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.98	Diamond	I03

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	Rpim I (All)	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	1.54	32.58	100	0.021	20.3	6.7		33304

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rpim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.54	1.58	100		0.266	3	6.7

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	1.54	32.58	33304	1756	99.92	0.14692	0.14536	0.17604	RANDOM	23.058

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.476
r_dihedral_angle_4_deg	17.869
r_dihedral_angle_3_deg	12.141
r_dihedral_angle_1_deg	6.383
r_long_range_B_refined	6.356
r_long_range_B_other	6.355
r_scangle_other	4.988
r_scbond_it	3.425
r_scbond_other	3.425
r_mcangle_it	2.963

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.476
r_dihedral_angle_4_deg	17.869
r_dihedral_angle_3_deg	12.141
r_dihedral_angle_1_deg	6.383
r_long_range_B_refined	6.356
r_long_range_B_other	6.355
r_scangle_other	4.988
r_scbond_it	3.425
r_scbond_other	3.425
r_mcangle_it	2.963
r_mcangle_other	2.961
r_angle_refined_deg	2.377
r_mcbond_it	2.279
r_mcbond_other	2.278
r_angle_other_deg	1.116
r_chiral_restr	0.438
r_bond_refined_d	0.026
r_gen_planes_refined	0.013
r_gen_planes_other	0.004
r_bond_other_d	0.002
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