9EPY

X-RAY DIFFRACTION

Serial Crystallography (SX)

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.1 M bis-tris pH 5.5 23-26% (v/v) PEG 3350 0.2 M ammonia sulphate

Crystal Properties
Matthews coefficient	Solvent content
3.09	60.17

Symmetry
Space Group	P 43 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	DECTRIS EIGER X 16M		2023-05-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1.000030	SLS	X06SA

Sample delivery method
Diffraction ID	Description	Sample Delivery Method
1		fixed target

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	2.65	44.82	99.9	0.998	10.2	13.2		30001

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	2.65	2.78			0.761

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	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.65	44.82	28464	1480	99.93	0.22848	0.22642	0.26864	RANDOM	71.729

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]
3.99			3.99		-7.98

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	17.075
r_dihedral_angle_2_deg	11.976
r_long_range_B_refined	8.617
r_long_range_B_other	8.617
r_dihedral_angle_1_deg	6.85
r_scangle_other	6.653
r_mcangle_it	5.641
r_mcangle_other	5.64
r_scbond_it	4.506
r_scbond_other	4.469

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	17.075
r_dihedral_angle_2_deg	11.976
r_long_range_B_refined	8.617
r_long_range_B_other	8.617
r_dihedral_angle_1_deg	6.85
r_scangle_other	6.653
r_mcangle_it	5.641
r_mcangle_other	5.64
r_scbond_it	4.506
r_scbond_other	4.469
r_mcbond_it	3.762
r_mcbond_other	3.759
r_angle_refined_deg	1.447
r_angle_other_deg	0.55
r_chiral_restr	0.082
r_bond_refined_d	0.006
r_gen_planes_refined	0.006
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