Experiment: 9EZT

X-RAY DIFFRACTION

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experimental model	Other		Unpublished

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	BATCH MODE	8.5	298	0.1 M Tris pH 8.5, 0.2 M sodium acetate, 25% polyethylene glycol (PEG) 3350

Crystal Properties
Matthews coefficient	Solvent content
2.58	52.34

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	298	PIXEL	AGIPD		2022-12-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	FREE ELECTRON LASER	EUROPEAN XFEL BEAMLINE SPB/SFX	1.7712	European XFEL	SPB/SFX

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Split (All)	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	2.5	26.47	98.35	0.285	2.8	115		43444

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.5	2.56			0.5464

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	2.5	26.47	43444	2326	98.35	0.19467	0.19181	0.1991	0.25009	0.252	RANDOM	52.512

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]
0.08			0.05		-0.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.649
r_long_range_B_refined	13.391
r_long_range_B_other	13.304
r_scangle_other	8.059
r_dihedral_angle_1_deg	6.548
r_dihedral_angle_2_deg	6.475
r_mcangle_other	6.135
r_mcangle_it	6.132
r_scbond_it	4.85
r_scbond_other	4.849

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.649
r_long_range_B_refined	13.391
r_long_range_B_other	13.304
r_scangle_other	8.059
r_dihedral_angle_1_deg	6.548
r_dihedral_angle_2_deg	6.475
r_mcangle_other	6.135
r_mcangle_it	6.132
r_scbond_it	4.85
r_scbond_other	4.849
r_mcbond_it	3.885
r_mcbond_other	3.879
r_angle_refined_deg	1.308
r_angle_other_deg	0.458
r_chiral_restr	0.06
r_bond_refined_d	0.005
r_gen_planes_refined	0.005
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