9FYF

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.1 M bis-tris pH 5.5 23-26% (v/v) PEG 3350 0.2 M ammonia sulphate

Crystal Properties
Matthews coefficient	Solvent content
3.11	60.44

Symmetry
Space Group	P 43 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	PIXEL	DECTRIS EIGER2 XE 16M		2023-12-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.97626	Diamond	I03

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	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	2.7	127.18	100	0.998	13.1	27.6		28599

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.7	2.83			0.804

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	2.7	88.95	27202	1335	99.99	0.20421	0.20199	0.24896	RANDOM	57.646

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]
2.32			2.32		-4.64

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.782
r_dihedral_angle_2_deg	11.094
r_long_range_B_refined	7.872
r_long_range_B_other	7.871
r_dihedral_angle_1_deg	6.797
r_scangle_other	5.198
r_mcangle_it	4.289
r_mcangle_other	4.288
r_scbond_it	3.339
r_scbond_other	3.338

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.782
r_dihedral_angle_2_deg	11.094
r_long_range_B_refined	7.872
r_long_range_B_other	7.871
r_dihedral_angle_1_deg	6.797
r_scangle_other	5.198
r_mcangle_it	4.289
r_mcangle_other	4.288
r_scbond_it	3.339
r_scbond_other	3.338
r_mcbond_it	2.695
r_mcbond_other	2.691
r_angle_refined_deg	1.256
r_angle_other_deg	0.455
r_chiral_restr	0.061
r_gen_planes_refined	0.006
r_bond_refined_d	0.005
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_dihedral_angle_4_deg
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