7RF3

RT XFEL structure of the one-flash state of Photosystem II (1F, S2-rich) at 2.26 Angstrom resolution

This is a non-PDB format compatible entry.

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)	1.3022
Spacegroup name	P 21 21 21
Unit cell lengths	116.958, 221.639, 307.888
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.540 - 2.260
R-factor	0.1787
Rwork	0.178
R-free	0.23790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dhe
RMSD bond length	0.014
RMSD bond angle	1.454
Data reduction software	cctbx.xfel
Data scaling software	cxi.merge
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.550	2.300
High resolution limit [Å]	2.260	2.260
Number of reflections	371007	17988
<I/σ(I)>	11.8	0.9
Completeness [%]	99.6	97.47
Redundancy	41.6
CC(1/2)	0.962	0.091

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	6.5	298	0.1 M MES, pH 6.5, 0.1 M ammonium chloride, 35% w/v PEG5000