Experiment: 7JR5

X-RAY DIFFRACTION

Serial Crystallography (SX)

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	BATCH MODE	7	289	SaBphP2 (60 mg/mL) was mixed 3:2 with a solution containing 0.17 M Ammonium-acetate, 85 mmol/L sodium citrate, pH 6.5, 25.5 % PEG 4000, 15% glycerol, 3 % benzamidine hydrochloride.

Crystal Properties
Matthews coefficient	Solvent content
2.76	55.42

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	289	CCD	MPCCD		2018-06-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	FREE ELECTRON LASER	SACLA BEAMLINE BL2	1.38	SACLA	BL2

Sample delivery method
Diffraction ID	Description	Sample Delivery Method
1	viscous jet	injection

Measurement
Diffraction ID	Pulse Duration	Pulse Repetition Rate	Focal Spot Size	Pulse Energy	Photons Per Pulse
1	10 (fs)	30	5	8.9 (KeV)

Injection
Diffraction ID	Description	Flow Rate	Injector Diameter	Injection Power	Injector Nozzle	Filter Size	Carrier Solvent
1		4 (?l/min)	undefined (?m)	HPLC			nuclear grade grease

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	CC (Half)	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	2.1	20	100	0.96	0.094	15	543		38486

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Split (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.1	2.15	100		1.78		158

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	FOURIER SYNTHESIS	THROUGHOUT	6PTQ	2.4	19.97	36327	1799	85.25	0.31412	0.31275	0.34146	RANDOM	24.071

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]
0.6		0.17	-0.2		-0.43

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.249
r_dihedral_angle_3_deg	28.731
r_dihedral_angle_4_deg	20.551
r_dihedral_angle_1_deg	13.059
r_long_range_B_refined	5.086
r_long_range_B_other	5.084
r_mcangle_it	2.695
r_mcangle_other	2.695
r_angle_refined_deg	2.211
r_scangle_other	2.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.249
r_dihedral_angle_3_deg	28.731
r_dihedral_angle_4_deg	20.551
r_dihedral_angle_1_deg	13.059
r_long_range_B_refined	5.086
r_long_range_B_other	5.084
r_mcangle_it	2.695
r_mcangle_other	2.695
r_angle_refined_deg	2.211
r_scangle_other	2.1
r_mcbond_it	1.689
r_mcbond_other	1.689
r_scbond_it	1.315
r_scbond_other	1.315
r_angle_other_deg	1.229
r_chiral_restr	0.271
r_bond_refined_d	0.01
r_gen_planes_refined	0.009
r_gen_planes_other	0.003
r_bond_other_d	0.002
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