8FTL

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293.15	25% PEG 3350, 0.1M Potassium/Sodium Tartrate, 0.005M Magnesium Chloride

Crystal Properties
Matthews coefficient	Solvent content
2.01	38.79

Symmetry
Space Group	P 1 21 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 PILATUS3 6M		2022-07-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	1.0	APS	19-ID

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	2.08	50	98.3	0.074	21.39	3.9		32051

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.08	2.12	99.2		0.493	2.2	3.8

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	2.08	48.45	30435	1606	98.19	0.20606	0.20325	0.25867	RANDOM	49.946

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]
2.38		1.24	-3.36		0.45

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.95
r_dihedral_angle_4_deg	19.714
r_dihedral_angle_3_deg	15.437
r_long_range_B_refined	7.231
r_long_range_B_other	7.224
r_dihedral_angle_1_deg	6.966
r_scangle_other	4.947
r_scbond_it	3.615
r_scbond_other	3.615
r_mcangle_it	3.558

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.95
r_dihedral_angle_4_deg	19.714
r_dihedral_angle_3_deg	15.437
r_long_range_B_refined	7.231
r_long_range_B_other	7.224
r_dihedral_angle_1_deg	6.966
r_scangle_other	4.947
r_scbond_it	3.615
r_scbond_other	3.615
r_mcangle_it	3.558
r_mcangle_other	3.558
r_mcbond_it	2.504
r_mcbond_other	2.5
r_angle_refined_deg	1.521
r_angle_other_deg	1.134
r_chiral_restr	0.091
r_bond_refined_d	0.012
r_gen_planes_refined	0.006
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