6ELY

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1SZ6

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	2.5	294	Crystallization solution was comprised of ammonium sulphate (30 to 36% w/v), 0.1 M glycine (pH 2.5) and dioxane (4%) in hanging drop vapor diffusion setup. Hexagonal bi-pyramidal crystals were grown within four days.

Crystal Properties
Matthews coefficient	Solvent content
4.08	70

Symmetry
Space Group	P 65 2 2

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 PILATUS 6M		2016-11-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PETRA III, DESY BEAMLINE P11	1.0332	PETRA III, DESY	P11

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	2.84	47.5	99.8	17.4	9.6		25725

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	1SZ6	2.84	47.5	24367	1272	99.77	0.1663	0.16361	0.21812	RANDOM	41.475

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]
1	0.5		1		-3.25

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.462
r_dihedral_angle_4_deg	19.942
r_dihedral_angle_3_deg	15.804
r_long_range_B_refined	9.827
r_long_range_B_other	9.826
r_dihedral_angle_1_deg	8.362
r_scangle_other	6.816
r_mcangle_other	5.747
r_mcangle_it	5.746
r_scbond_it	4.477

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.462
r_dihedral_angle_4_deg	19.942
r_dihedral_angle_3_deg	15.804
r_long_range_B_refined	9.827
r_long_range_B_other	9.826
r_dihedral_angle_1_deg	8.362
r_scangle_other	6.816
r_mcangle_other	5.747
r_mcangle_it	5.746
r_scbond_it	4.477
r_scbond_other	4.476
r_mcbond_it	3.619
r_mcbond_other	3.618
r_angle_refined_deg	2.109
r_angle_other_deg	1.141
r_chiral_restr	0.104
r_bond_refined_d	0.017
r_gen_planes_refined	0.009
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