Experiment: 8C9J

X-RAY DIFFRACTION

Serial Crystallography (SX)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1DXQ

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	BATCH MODE	8.5	293	0.1 M Tris pH 8.5, 0.2 M sodium acetate, 20% polyethylene glycol (PEG) 3350, 20 um FAD

Crystal Properties
Matthews coefficient	Solvent content
2.65	53.52

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	SLAC ePix10k		2021-05-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	FREE ELECTRON LASER	SLAC LCLS BEAMLINE MFX	1.2848	SLAC LCLS	MFX

Sample delivery method
Diffraction ID	Description	Sample Delivery Method
1	Modular Droplet Injector	injection

Data Reduction
Diffraction ID	Frames Indexed	Crystal Hits	Frames Indexed	Latices Merged
1

Injection
Diffraction ID	Description	Flow Rate	Injector Diameter	Injection Power	Injector Nozzle	Filter Size	Carrier Solvent
1	Modular Droplet Injector	5 (µl/min)	undefined (µm)				Crystals in mother liquor encapsulated into oil droplets

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	2.7	24	100	0.9668	1.9	46		36928

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	2.7	2.8	100		0.458

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	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	1DXQ	2.7	23.922	36835	1822	99.724	0.227	0.225	0.2687	0.1	45.992

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]
0.363			0.054		-0.417

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.632
r_dihedral_angle_6_deg	14.859
r_dihedral_angle_2_deg	8.131
r_lrange_it	7.232
r_lrange_other	7.232
r_dihedral_angle_1_deg	6.698
r_scangle_it	4.699
r_scangle_other	4.699
r_mcangle_it	4.172
r_mcangle_other	4.172

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.632
r_dihedral_angle_6_deg	14.859
r_dihedral_angle_2_deg	8.131
r_lrange_it	7.232
r_lrange_other	7.232
r_dihedral_angle_1_deg	6.698
r_scangle_it	4.699
r_scangle_other	4.699
r_mcangle_it	4.172
r_mcangle_other	4.172
r_scbond_it	2.714
r_scbond_other	2.714
r_mcbond_it	2.491
r_mcbond_other	2.49
r_angle_refined_deg	1.162
r_angle_other_deg	0.381
r_dihedral_angle_other_2_deg	0.324
r_symmetry_nbd_refined	0.279
r_nbd_other	0.274
r_symmetry_xyhbond_nbd_refined	0.242
r_nbd_refined	0.211
r_symmetry_nbd_other	0.199
r_xyhbond_nbd_refined	0.186
r_nbtor_refined	0.184
r_symmetry_nbtor_other	0.081
r_chiral_restr	0.05
r_bond_refined_d	0.005
r_gen_planes_refined	0.004
r_gen_planes_other	0.002
r_bond_other_d	0.001