8F4K

RT XFEL structure of the three-flash state of Photosystem II (3F, S0-rich) at 2.16 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	2018-11-27
Detector	RAYONIX MX340-HS
Wavelength(s)	1.300
Spacegroup name	P 21 21 21
Unit cell lengths	116.991, 221.755, 307.964
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.520 - 2.160
R-factor	0.1856
Rwork	0.185
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rf1
RMSD bond length	0.009
RMSD bond angle	1.144
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]	33.520	2.190
High resolution limit [Å]	2.160	2.160
Number of reflections	425199	21097
<I/σ(I)>	3.15	0.39
Completeness [%]	99.9
Redundancy	58.9	9.3
CC(1/2)	0.990	0.050

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