11YO

Single-conformation model re-refinement of 2F/S3-rich PSII intermediate structure at 2.09 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	2019-11-28
Detector	RAYONIX MX340-HS
Wavelength(s)	1.30192
Spacegroup name	P 21 21 21
Unit cell lengths	116.958, 221.646, 307.786
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.650 - 2.090
Rwork	0.183
R-free	0.24330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.027
RMSD bond angle	5.191
Data reduction software	cctbx.xfel
Data scaling software	cxi.merge
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.650	2.130
High resolution limit [Å]	2.090	2.090
Number of reflections	468019	23274
<I/σ(I)>	12.8
Completeness [%]	99.8
Redundancy	81
CC(1/2)	0.990	0.050

Crystallization Conditions

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