4ZAG

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
2.68	54.15

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		2014-07-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I02	0.98	Diamond	I02

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	1.68	32.65	99.9	0.035	13.5	5.6		25816

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)
	1.68	1.72	99.9		0.356	2.2	5.5

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	1.68	32.65	25816	1402	99.88	0.15579	0.15448	0.17968	RANDOM	23.658

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	37.247
r_dihedral_angle_4_deg	21.659
r_dihedral_angle_3_deg	12.78
r_long_range_B_refined	6.959
r_long_range_B_other	6.957
r_dihedral_angle_1_deg	5.825
r_scangle_other	4.934
r_scbond_other	3.26
r_scbond_it	3.258
r_mcangle_other	3.156

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.247
r_dihedral_angle_4_deg	21.659
r_dihedral_angle_3_deg	12.78
r_long_range_B_refined	6.959
r_long_range_B_other	6.957
r_dihedral_angle_1_deg	5.825
r_scangle_other	4.934
r_scbond_other	3.26
r_scbond_it	3.258
r_mcangle_other	3.156
r_mcangle_it	3.155
r_mcbond_it	2.324
r_mcbond_other	2.323
r_angle_refined_deg	2.137
r_angle_other_deg	1.014
r_chiral_restr	0.302
r_bond_refined_d	0.023
r_gen_planes_refined	0.013
r_bond_other_d	0.002
r_gen_planes_other	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