Experiment: 9JQ0

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	6.5	300	0.2 M Ammonium acetate, 0.1 M BIS-TRIS, 45% (v/v) (+/-)-2-Methyl-2,4-pentanediol

Crystal Properties
Matthews coefficient	Solvent content
4.31	71.49

Symmetry
Space Group	P 63 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		2024-05-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL19U1	0.987	SSRF	BL19U1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.93	47.21	100	0.192	15.8	30.3		34115

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.93	1.97			1.8	0.503

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	1.93	47.21	32342	1765	99.89	0.17917	0.17817	0.19772	RANDOM	33.159

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]
0.77	0.39		0.77		-2.51

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.916
r_dihedral_angle_4_deg	18.639
r_dihedral_angle_3_deg	11.744
r_long_range_B_refined	7.456
r_long_range_B_other	7.001
r_dihedral_angle_1_deg	4.778
r_angle_refined_deg	1.589
r_mcangle_it	0.791
r_mcangle_other	0.79
r_scangle_other	0.705

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.916
r_dihedral_angle_4_deg	18.639
r_dihedral_angle_3_deg	11.744
r_long_range_B_refined	7.456
r_long_range_B_other	7.001
r_dihedral_angle_1_deg	4.778
r_angle_refined_deg	1.589
r_mcangle_it	0.791
r_mcangle_other	0.79
r_scangle_other	0.705
r_angle_other_deg	0.684
r_scbond_it	0.493
r_scbond_other	0.492
r_mcbond_other	0.431
r_mcbond_it	0.43
r_chiral_restr	0.05
r_bond_refined_d	0.004
r_gen_planes_refined	0.003
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