8IRI

XFEL structure of cyanobacterial photosystem II following two flashes (2F) with a 5-millisecond delay

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SACLA BEAMLINE BL2
Synchrotron site	SACLA
Beamline	BL2
Temperature [K]	293
Detector technology	CCD
Collection date	2020-02-26
Detector	RAYONIX MX300-HS
Wavelength(s)	1.24
Spacegroup name	P 21 21 21
Unit cell lengths	125.770, 231.760, 288.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.990 - 2.250
R-factor	0.1443
Rwork	0.142
R-free	0.18140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.323
Data reduction software	cctbx.xfel
Data scaling software	cctbx.xfel.merge
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.450	2.290
High resolution limit [Å]	2.250	2.250
Number of reflections	396010	19836
<I/σ(I)>	52.9
Completeness [%]	100.0
Redundancy	304.3
CC(1/2)	0.990	0.516

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6	293	5.5% PEG1450, 20mM NaCl, 10mM CaCl2, 40mM MgSO4, 20mM Mes BUFFER