8HEF

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	7BE7

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8	289	0.2 M Ammonium acetate, 15% (w/v) PEG3350

Crystal Properties
Matthews coefficient	Solvent content
2.34	47.54

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		2022-08-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL19U1	0.97849	SSRF	BL19U1

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	1.51	37.27	99.8	0.071	0.07721	0.03024	0.999	14.7	6.3		95864			15.23

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.51	1.55	98.29		0.8617	0.9723	0.4399	0.671	1.6	4.6

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	7BE7	1.51	37.27	91036	4796	99.76	0.13455	0.13265	0.17009	RANDOM	21.023

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]
0.76		-1.47	0.24

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.375
r_dihedral_angle_4_deg	18.524
r_dihedral_angle_3_deg	11.632
r_dihedral_angle_1_deg	6.289
r_long_range_B_refined	3.404
r_long_range_B_other	3.22
r_scangle_other	2.563
r_mcangle_it	2.302
r_mcangle_other	2.302
r_rigid_bond_restr	2.199

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.375
r_dihedral_angle_4_deg	18.524
r_dihedral_angle_3_deg	11.632
r_dihedral_angle_1_deg	6.289
r_long_range_B_refined	3.404
r_long_range_B_other	3.22
r_scangle_other	2.563
r_mcangle_it	2.302
r_mcangle_other	2.302
r_rigid_bond_restr	2.199
r_scbond_it	1.989
r_scbond_other	1.988
r_mcbond_it	1.721
r_mcbond_other	1.712
r_angle_refined_deg	1.577
r_angle_other_deg	1.209
r_chiral_restr	0.108
r_bond_refined_d	0.013
r_gen_planes_refined	0.009
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_sphericity_free
r_sphericity_bonded