Experiment: 8FWA

X-RAY DIFFRACTION

Serial Crystallography (SX)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	7S50

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	BATCH MODE		277	75 mM HEPES pH 7.0, 20 mM MgCl2, 9% PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.92	57.9

Symmetry
Space Group	H 3 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	293	PIXEL	SLAC ePix10k		2021-05-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	FREE ELECTRON LASER	SLAC LCLS BEAMLINE MFX	1.285	SLAC LCLS	MFX

Sample delivery method
Diffraction ID	Description	Sample Delivery Method
1	Segmnteted Flow	injection

Measurement
Diffraction ID	Pulse Duration	Pulse Repetition Rate	Focal Spot Size	Pulse Energy	Photons Per Pulse
1	40 (fs)	120		undefined (KeV)

Data Reduction
Diffraction ID	Frames Indexed	Crystal Hits	Frames Indexed	Latices Merged
1	5216	7465	5216

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	24.6	100	0.717	1.8	28		54596

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	2.1			0.144	0.6

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	22.31	26538	1380	99.84	0.20632	0.2043	0.24512	RANDOM	28.553

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]
0.65	0.33		0.65		-2.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.117
r_dihedral_angle_1_deg	5.736
r_long_range_B_refined	5.445
r_long_range_B_other	5.425
r_scangle_other	3.769
r_dihedral_angle_2_deg	3.413
r_scbond_it	2.456
r_scbond_other	2.455
r_mcangle_other	1.935
r_mcangle_it	1.934

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.117
r_dihedral_angle_1_deg	5.736
r_long_range_B_refined	5.445
r_long_range_B_other	5.425
r_scangle_other	3.769
r_dihedral_angle_2_deg	3.413
r_scbond_it	2.456
r_scbond_other	2.455
r_mcangle_other	1.935
r_mcangle_it	1.934
r_mcbond_it	1.309
r_mcbond_other	1.304
r_angle_refined_deg	1.143
r_angle_other_deg	0.453
r_chiral_restr	0.052
r_bond_refined_d	0.009
r_gen_planes_refined	0.004
r_bond_other_d	0.001
r_gen_planes_other	0.001