8K2N

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
in silico model	AlphaFold

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.1 M sodium acetate pH 4.2, 25% w/v Polyethylene glycol 3,350

Crystal Properties
Matthews coefficient	Solvent content
3.29	62.66

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 9M		2021-10-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL32XU	1.0000	SPring-8	BL32XU

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	2.5	49.01	100	0.963	7.1	2		107859

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	2.5	2.54			0.672

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	2.5	48.79	102572	5287	99.99	0.18556	0.18266	0.24147	RANDOM	23.624

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]
-0.5	0.35	0.78	1.77	0.24	-0.73

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.04
r_dihedral_angle_2_deg	15.378
r_dihedral_angle_1_deg	7.854
r_long_range_B_refined	6.382
r_long_range_B_other	6.37
r_scangle_other	4.8
r_mcangle_it	4.37
r_mcangle_other	4.37
r_scbond_it	3.344
r_scbond_other	3.344

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.04
r_dihedral_angle_2_deg	15.378
r_dihedral_angle_1_deg	7.854
r_long_range_B_refined	6.382
r_long_range_B_other	6.37
r_scangle_other	4.8
r_mcangle_it	4.37
r_mcangle_other	4.37
r_scbond_it	3.344
r_scbond_other	3.344
r_mcbond_it	2.98
r_mcbond_other	2.98
r_angle_refined_deg	2.107
r_angle_other_deg	0.689
r_chiral_restr	0.088
r_bond_refined_d	0.014
r_gen_planes_refined	0.011
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