9S0E

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SACLA BEAMLINE BL2
Synchrotron site	SACLA
Beamline	BL2
Temperature [K]	293.15
Detector technology	CCD
Collection date	2022-11-01
Detector	MPCCD
Wavelength(s)	1.55
Spacegroup name	P 21 21 21
Unit cell lengths	64.800, 71.080, 207.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.310 - 2.250
R-factor	0.2678
Rwork	0.266
R-free	0.30740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.191
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	2.300
High resolution limit [Å]	2.250	2.250
Number of reflections	46453	3053
<I/σ(I)>	8.73	0.94
Completeness [%]	100.0	100
Redundancy	1186	845
CC(1/2)	0.996	0.457

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.