8BJ9

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	8BF6

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	Opt 17. E9. 18% PEG 3350, 0.1M TRIS, pH8.5, 0.05M ZnAc, Cryo ethylene glycol. Ligand: 5mM Fe(III) 5-LICAM 1:10 ratio protein:ligand.

Crystal Properties
Matthews coefficient	Solvent content
2.29	46.34

Symmetry
Space Group	C 2 2 21

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 EIGER2 S 16M		2022-10-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.976238	Diamond	I03

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	2.069	36.83	99.7	0.101	0.105	0.029	0.988	13.3	23.1		18904

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	2.07	2.13			3.363	3.648	1.396	0.238		13

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 (All)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	8BF6	2.069	36.827	18840	938	99.493	0.213	0.2097	0.2656	84.136

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]
3.691			-4.534		0.843

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.912
r_dihedral_angle_6_deg	14.707
r_dihedral_angle_1_deg	7.099
r_lrange_it	6.825
r_lrange_other	6.825
r_dihedral_angle_2_deg	5.789
r_scangle_it	5.096
r_scangle_other	5.034
r_mcangle_it	4.361
r_mcangle_other	4.359

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.912
r_dihedral_angle_6_deg	14.707
r_dihedral_angle_1_deg	7.099
r_lrange_it	6.825
r_lrange_other	6.825
r_dihedral_angle_2_deg	5.789
r_scangle_it	5.096
r_scangle_other	5.034
r_mcangle_it	4.361
r_mcangle_other	4.359
r_scbond_it	3.636
r_scbond_other	3.456
r_mcbond_it	3.285
r_mcbond_other	3.285
r_angle_refined_deg	1.25
r_symmetry_nbd_refined	0.523
r_angle_other_deg	0.419
r_symmetry_xyhbond_nbd_refined	0.31
r_nbd_refined	0.241
r_symmetry_nbd_other	0.193
r_nbtor_refined	0.18
r_xyhbond_nbd_refined	0.165
r_nbd_other	0.122
r_symmetry_metal_ion_refined	0.096
r_symmetry_nbtor_other	0.079
r_chiral_restr	0.059
r_bond_refined_d	0.01
r_gen_planes_refined	0.006
r_bond_other_d	0.003
r_gen_planes_other	0.001