Experiment: 8IAT

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	298	1% Tacsimate pH 6.0, 50mM BIS-TRIS pH 6.5, 10%PEG3350, 10mM Na HEPES HCl pH7.5, 75mM NaCl, 10mM MgCl2, 50mM KCl, 10mM Oxalate

Crystal Properties
Matthews coefficient	Solvent content
2.6	52.67

Symmetry
Space Group	C 1 2 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 16M	Main beamline optics is a double-crystal monochromator and a horizontal focusing mirror.	2022-02-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL44XU	0.900	SPring-8	BL44XU

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim 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	1.8	48.3	99.7	0.09	0.09699999999999999	0.996	10.84	6.96		215295

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.8	1.91			0.8690000000000001	0.9390000000000001	0.873

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	1.8	48.3	204517	10764	99.74	0.20103	0.19865	0.24584	RANDOM	44.738

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]
-2		0.77	0.97		0.4

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.867
r_dihedral_angle_3_deg	17.853
r_dihedral_angle_4_deg	17.794
r_long_range_B_refined	9.565
r_long_range_B_other	9.317
r_dihedral_angle_1_deg	6.472
r_scangle_other	6.415
r_mcangle_it	4.957
r_mcangle_other	4.957
r_scbond_it	4.391

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.867
r_dihedral_angle_3_deg	17.853
r_dihedral_angle_4_deg	17.794
r_long_range_B_refined	9.565
r_long_range_B_other	9.317
r_dihedral_angle_1_deg	6.472
r_scangle_other	6.415
r_mcangle_it	4.957
r_mcangle_other	4.957
r_scbond_it	4.391
r_scbond_other	4.391
r_mcbond_it	3.779
r_mcbond_other	3.779
r_angle_other_deg	2.334
r_angle_refined_deg	1.556
r_chiral_restr	0.072
r_bond_other_d	0.036
r_gen_planes_other	0.01
r_bond_refined_d	0.009
r_gen_planes_refined	0.008
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