Experiment: 8YTY

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	7YM9

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	PEG 3350, sodium acetate tribasic pH 4.6, Tacsimate pH 4.0

Crystal Properties
Matthews coefficient	Solvent content
2.05	40.08

Symmetry
Space Group	I 2 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	CCD	ADSC QUANTUM 270		2023-06-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PAL/PLS BEAMLINE 7A (6B, 6C1)	0.97934	PAL/PLS	7A (6B, 6C1)

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	1.15	32.5	97.9	0.99	14.8	14.5		74333

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	1.15	1.2			0.2

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	1.15	32.5	74333	3990	97.9	0.16077	0.15987	0.17795	RANDOM	8.92

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]
-0.15			0.08		0.08

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	11.722
r_dihedral_angle_2_deg	9.767
r_dihedral_angle_1_deg	6.672
r_long_range_B_refined	5.094
r_long_range_B_other	4.357
r_scangle_other	2.495
r_angle_refined_deg	1.838
r_scbond_it	1.769
r_scbond_other	1.757
r_mcangle_other	1.423

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	11.722
r_dihedral_angle_2_deg	9.767
r_dihedral_angle_1_deg	6.672
r_long_range_B_refined	5.094
r_long_range_B_other	4.357
r_scangle_other	2.495
r_angle_refined_deg	1.838
r_scbond_it	1.769
r_scbond_other	1.757
r_mcangle_other	1.423
r_mcangle_it	1.422
r_mcbond_it	0.998
r_mcbond_other	0.988
r_angle_other_deg	0.647
r_chiral_restr	0.108
r_bond_refined_d	0.014
r_gen_planes_refined	0.012
r_gen_planes_other	0.004
r_bond_other_d	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