Experiment: 8XXC

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
in silico model	AlphaFold	A0A7C6A739

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		289.15	0.1M HEPES pH7.5, 40% v/v Polyethylene glycol 400

Crystal Properties
Matthews coefficient	Solvent content
2.5	50.73

Symmetry
Space Group	H 3

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 4M		2021-12-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL18U1	0.979	SSRF	BL18U1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	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	2.029	50	99.1	0.185	0.199	0.072	0.989	14.5	7.3		242593

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.029	2.07			0.983	0.68

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.03	25.07	223879	11849	96.2	0.198	0.196	0.2041	0.239	0.2456	RANDOM	33.22

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]
-0.04	-0.02		-0.04		0.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.907
r_long_range_B_refined	9.892
r_dihedral_angle_2_deg	9.817
r_long_range_B_other	9.724
r_dihedral_angle_1_deg	6.88
r_scangle_other	4.453
r_mcangle_it	4.156
r_mcangle_other	4.156
r_scbond_it	2.852
r_scbond_other	2.852

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.907
r_long_range_B_refined	9.892
r_dihedral_angle_2_deg	9.817
r_long_range_B_other	9.724
r_dihedral_angle_1_deg	6.88
r_scangle_other	4.453
r_mcangle_it	4.156
r_mcangle_other	4.156
r_scbond_it	2.852
r_scbond_other	2.852
r_mcbond_it	2.775
r_mcbond_other	2.775
r_angle_refined_deg	1.428
r_angle_other_deg	0.48
r_chiral_restr	0.07
r_bond_refined_d	0.007
r_gen_planes_refined	0.007
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