9S5S

Time-resolved SFX series of the DtpAa Y389F variant mixed with hydrogen peroxide -time 20 min+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SLAC LCLS BEAMLINE MFX
Synchrotron site	SLAC LCLS
Beamline	MFX
Temperature [K]	300
Detector technology	CCD
Collection date	2023-09-16
Detector	RAYONIX MX340-HS
Wavelength(s)	1.32
Spacegroup name	P 1 21 1
Unit cell lengths	72.484, 68.139, 75.224
Unit cell angles	90.00, 105.54, 90.00

Refinement procedure

Resolution	16.980 - 1.900
R-factor	0.1555
Rwork	0.154
R-free	0.18910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.798
Data reduction software	cctbx.xfel
Data scaling software	cctbx.xfel.merge
Phasing software	PHENIX
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	16.980	1.930
High resolution limit [Å]	1.900	1.900
Number of reflections	55627	5516
<I/σ(I)>	4.63	0.75
Completeness [%]	99.9
Redundancy	35.41
CC(1/2)	0.954	0.512

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		291	12% v/v PEG 3350, 100 mM HEPES