Experiment: 5N6Y

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	10-13 % (w/v) of polyethylene glycol 8000 15-20 % (v/v) of ethylene glycol 0.03 M MgCl2 0.1 mM ZnCl2 5 mM Na2S2O4 0.1 M of HEPES/NaOH pH 7.5

Crystal Properties
Matthews coefficient	Solvent content
2.48	50.39

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS EIGER X 16M		2016-10-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1.0000	SLS	X06SA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	CC (Half)	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	1.35	102.04	96.1	0.062	0.047	0.998	10.4	3.5		460593	2	2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.35	1.39	92.3		1.048	0.78	0.494		3.6

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	MAD	THROUGHOUT	1.35	102.04	460593	23846	96.1	0.11064	0.10881	0.14595	RANDOM	18.371

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]
-0.03	0.08	-0.31	-0.33	0.07	0.22

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.401
r_sphericity_free	24.472
r_dihedral_angle_4_deg	19.109
r_dihedral_angle_3_deg	12.97
r_sphericity_bonded	10.072
r_dihedral_angle_1_deg	6.028
r_rigid_bond_restr	5.943
r_scangle_other	4.327
r_long_range_B_refined	4.193
r_angle_refined_deg	4.057

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.401
r_sphericity_free	24.472
r_dihedral_angle_4_deg	19.109
r_dihedral_angle_3_deg	12.97
r_sphericity_bonded	10.072
r_dihedral_angle_1_deg	6.028
r_rigid_bond_restr	5.943
r_scangle_other	4.327
r_long_range_B_refined	4.193
r_angle_refined_deg	4.057
r_scbond_other	3.904
r_scbond_it	3.903
r_long_range_B_other	3.89
r_mcangle_it	2.454
r_mcangle_other	2.454
r_mcbond_it	2.287
r_mcbond_other	2.285
r_angle_other_deg	1.68
r_chiral_restr	0.298
r_bond_refined_d	0.03
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