9S07

3 us Intermediate-state of CBD of TtCarH at 30 mJ/cm2 laser fluence (TR-SFX, SwissFEL), refined against extrapolated structure factors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SwissFEL ARAMIS BEAMLINE ESC
Synchrotron site	SwissFEL ARAMIS
Beamline	ESC
Temperature [K]	293.15
Detector technology	PIXEL
Collection date	2024-06-07
Detector	PSI JUNGFRAU 8M
Wavelength(s)	1.13
Spacegroup name	P 21 21 21
Unit cell lengths	65.520, 72.130, 209.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.960 - 2.600
R-factor	0.2673
Rwork	0.264
R-free	0.32540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.204
Data reduction software	CrystFEL (0.10.1)
Data scaling software	CrystFEL (0.10.1)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.650
High resolution limit [Å]	2.600	2.600
Number of reflections	31460	2056
<I/σ(I)>	5.9	0.8
Completeness [%]	100.0	100
Redundancy	501	349
CC(1/2)	0.986	0.541

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.5	293.15	0.1 M HEPES pH 7.5, 20% PEG 10000.