Experiment: 9EPD

X-RAY DIFFRACTION

Serial Crystallography (SX)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	6I43

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	BATCH MODE		298	12% v/v PEG 3350, 100 mM HEPES pH 7.0

Crystal Properties
Matthews coefficient	Solvent content
2.24	44.97

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	294.15	PIXEL	PSI JUNGFRAU 8M		2023-09-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	FREE ELECTRON LASER	SwissFEL ARAMIS BEAMLINE ESA	1.03	SwissFEL ARAMIS	ESA

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

Measurement
Diffraction ID	Pulse Duration	Pulse Repetition Rate	Focal Spot Size	Pulse Energy	Photons Per Pulse
1	9 (fs)			12.03 (KeV)

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	1.44	35.05	100	0.888	3.23	71.3		129619

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	1.44	1.47	100		0.336	1.01	47.7

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	1.48	35.05	111068	5899	99.93	0.1788	0.17742	0.1869	0.20476	0.2102	RANDOM	16.375

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]
-0.62		0.54	0.23		0.08

RMS Deviations
Key	Refinement Restraint Deviation
r_long_range_B_refined	13.621
r_long_range_B_other	13.137
r_dihedral_angle_3_deg	12.519
r_scangle_other	8.971
r_dihedral_angle_2_deg	8.541
r_mcangle_other	6.842
r_mcangle_it	6.84
r_dihedral_angle_1_deg	6.504
r_scbond_other	6.211
r_scbond_it	6.21

RMS Deviations
Key	Refinement Restraint Deviation
r_long_range_B_refined	13.621
r_long_range_B_other	13.137
r_dihedral_angle_3_deg	12.519
r_scangle_other	8.971
r_dihedral_angle_2_deg	8.541
r_mcangle_other	6.842
r_mcangle_it	6.84
r_dihedral_angle_1_deg	6.504
r_scbond_other	6.211
r_scbond_it	6.21
r_mcbond_it	4.842
r_mcbond_other	4.826
r_rigid_bond_restr	3.901
r_angle_refined_deg	1.877
r_angle_other_deg	0.655
r_chiral_restr	0.096
r_bond_refined_d	0.012
r_gen_planes_refined	0.01
r_gen_planes_other	0.005
r_bond_other_d	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_sphericity_free
r_sphericity_bonded