8F4F

RT XFEL structure of Photosystem II 500 microseconds after the third illumination at 2.03 Angstrom resolution

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]	298
Detector technology	CCD
Collection date	2021-07-01
Detector	RAYONIX MX340-HS
Wavelength(s)	1.305
Spacegroup name	P 21 21 21
Unit cell lengths	117.534, 222.832, 309.505
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.230 - 2.030
R-factor	0.1996
Rwork	0.199
R-free	0.24850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rf1
RMSD bond length	0.009
RMSD bond angle	1.159
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]	31.230	2.060
High resolution limit [Å]	2.030	2.030
Number of reflections	519407	25669
<I/σ(I)>	3.83	0.36
Completeness [%]	99.9
Redundancy	105.5	9.1
CC(1/2)	0.990	0.090

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	6.5	298	0.1 M MES pH 6.5, 0.1 M NH4Cl, 35% (w/v) PEG 5000