9EPI

DtpAa Y389F 53 fs 10 microjoules XFEL Pulse Data Collection

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SwissFEL ARAMIS BEAMLINE ESA
Synchrotron site	SwissFEL ARAMIS
Beamline	ESA
Temperature [K]	294.15
Detector technology	PIXEL
Collection date	2023-09-06
Detector	PSI JUNGFRAU 8M
Wavelength(s)	1.03
Spacegroup name	P 1 21 1
Unit cell lengths	72.720, 68.200, 74.600
Unit cell angles	90.00, 105.60, 90.00

Refinement procedure

Resolution	34.100 - 1.390
R-factor	0.17159
Rwork	0.170
R-free	0.19423
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.813
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.100	1.420
High resolution limit [Å]	1.390	1.390
Number of reflections	144168	7214
<I/σ(I)>	3.83	0.85
Completeness [%]	100.0
Redundancy	76	50.6
CC(1/2)	0.900	0.351

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		298	12% v/v PEG 3350, 100 mM HEPES pH 7.0