8HFJ

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION		291	0.1 M HEPES pH 7.5, 15% isopropanol and 19% PEG4000

Crystal Properties
Matthews coefficient	Solvent content
2.17	43.2

Symmetry
Space Group	P 41 21 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	Bruker PHOTON II		2022-09-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SEALED TUBE	BRUKER D8 QUEST	1.542

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	2.75	24.11	99.8	0.983	7.9	6.8		26700

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.75	2.846			0.23

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	7YB1	2.75	24.11	26700	1383	99.72	0.20806	0.2048	0.27012	RANDOM	19.907

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]
0.67			0.67		-1.34

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.081
r_dihedral_angle_4_deg	18.765
r_dihedral_angle_3_deg	17.222
r_dihedral_angle_1_deg	8.338
r_long_range_B_refined	4.202
r_long_range_B_other	4.202
r_scangle_other	2.289
r_mcangle_it	2.162
r_mcangle_other	2.162
r_angle_refined_deg	1.654

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.081
r_dihedral_angle_4_deg	18.765
r_dihedral_angle_3_deg	17.222
r_dihedral_angle_1_deg	8.338
r_long_range_B_refined	4.202
r_long_range_B_other	4.202
r_scangle_other	2.289
r_mcangle_it	2.162
r_mcangle_other	2.162
r_angle_refined_deg	1.654
r_scbond_other	1.369
r_scbond_it	1.367
r_mcbond_it	1.299
r_mcbond_other	1.299
r_angle_other_deg	1.268
r_chiral_restr	0.068
r_bond_refined_d	0.008
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