9MD9

Photoactivation in Bacteriophytochromes; 3ps TR-SFX structure

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]	293
Detector technology	PIXEL
Collection date	2022-02-24
Detector	SLAC ePix10k 2M
Wavelength(s)	1.3
Spacegroup name	P 1 21 1
Unit cell lengths	83.690, 83.400, 86.870
Unit cell angles	90.00, 107.63, 90.00

Refinement procedure

Resolution	24.330 - 2.300
R-factor	0.2276
Rwork	0.224
R-free	0.29560
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.106
Data reduction software	CrystFEL (0.9.1)
Data scaling software	CrystFEL (0.9.1)
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.330	2.340
High resolution limit [Å]	2.300	2.300
Number of reflections	50738	5024
<I/σ(I)>	6.9	0.3
Completeness [%]	100.0	100
Redundancy	1262
CC(1/2)	0.990	0.164

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	5.6	293	mother liquor: 0.17 M Ammonium-acetate, 0.085 M Sodium citrate pH 5.6, 25.5 % PEG 4000, 15% glycerol and 3 % Benzamidine protein:motherliquor 3:2