Experiment: 8YYP

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	7.5	293	0.1M Bis-Tris pH 5.5 0.2M Ammonium acetate 25% PEG3350

Crystal Properties
Matthews coefficient	Solvent content
2.62	53.14

Symmetry
Space Group	P 43

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		2023-05-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL19U1	0.9785	SSRF	BL19U1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2.6	25.01	99.87	0.1549	0.998	17.29	13.7		28724

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	2.6	2.693	100		0.851		13.8

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	2.6	25.01	28724	1439	99.87	0.17102	0.2064	0.2569	RANDOM	40.63

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]
0.73			0.73		-1.47

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.552
r_dihedral_angle_4_deg	18.462
r_dihedral_angle_3_deg	17.057
r_long_range_B_other	8.645
r_long_range_B_refined	8.636
r_dihedral_angle_1_deg	7.35
r_scangle_other	6.04
r_mcangle_it	5.954
r_mcangle_other	5.953
r_scbond_it	3.958

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.552
r_dihedral_angle_4_deg	18.462
r_dihedral_angle_3_deg	17.057
r_long_range_B_other	8.645
r_long_range_B_refined	8.636
r_dihedral_angle_1_deg	7.35
r_scangle_other	6.04
r_mcangle_it	5.954
r_mcangle_other	5.953
r_scbond_it	3.958
r_scbond_other	3.957
r_mcbond_it	3.882
r_mcbond_other	3.882
r_angle_refined_deg	1.637
r_angle_other_deg	1.288
r_chiral_restr	0.073
r_bond_refined_d	0.009
r_gen_planes_refined	0.007
r_bond_other_d	0.001
r_gen_planes_other	0.001
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