9FGE

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
in silico model	AlphaFold

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	EVAPORATION	6.5	293.5	PEG 20000 15%, 0.1 M MES

Crystal Properties
Matthews coefficient	Solvent content
2.62	53.08

Symmetry
Space Group	P 2 21 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 EIGER R 4M		2023-09-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE MASSIF-3	0.873128	ESRF	MASSIF-3

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	1.6	78.2	99.6	0.15	0.158	0.051	0.998	8.8	9.3		152440

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	1.6	1.63		99.3	1.476	1.562	0.504	0.793		9.1

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.6	78.2	144823	7529	99.49	0.1765	0.17512	0.1891	0.20382	0.2141	RANDOM	16.011

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]
-0.7			0.74		-0.04

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.274
r_dihedral_angle_2_deg	7.739
r_dihedral_angle_1_deg	6.867
r_long_range_B_refined	5.68
r_long_range_B_other	5.585
r_scangle_other	4.574
r_scbond_it	3.053
r_scbond_other	3.053
r_mcangle_it	2.559
r_mcangle_other	2.559

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.274
r_dihedral_angle_2_deg	7.739
r_dihedral_angle_1_deg	6.867
r_long_range_B_refined	5.68
r_long_range_B_other	5.585
r_scangle_other	4.574
r_scbond_it	3.053
r_scbond_other	3.053
r_mcangle_it	2.559
r_mcangle_other	2.559
r_mcbond_it	1.737
r_mcbond_other	1.737
r_angle_refined_deg	1.709
r_angle_other_deg	0.579
r_chiral_restr	0.091
r_bond_refined_d	0.011
r_gen_planes_refined	0.011
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_dihedral_angle_4_deg
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