9S5O

Time-resolved SFX series of the DtpAa Y389F variant mixed with hydrogen peroxide -time zero

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	72.859, 68.171, 75.006
Unit cell angles	90.00, 105.63, 90.00

Refinement procedure

Resolution	22.120 - 1.480
R-factor	0.1491
Rwork	0.148
R-free	0.17280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.015
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]	22.120	1.500
High resolution limit [Å]	1.480	1.480
Number of reflections	117329	11447
<I/σ(I)>	5.77	1.3
Completeness [%]	100.0
Redundancy	59.76
CC(1/2)	0.981	0.333

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7	291	12% v/v PEG 3350, 100 mM HEPES