9Z33

RT XFEL structure of dark-stable state of Photosystem II (0F, S1 rich) at 1.97 Angstrom obtained from anomalous data at 9.5 keV

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	2024-10-10
Detector	RAYONIX MX340-HS
Wavelength(s)	1.31727
Spacegroup name	P 21 21 21
Unit cell lengths	117.481, 222.569, 308.958
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.140 - 1.970
R-factor	0.1945
Rwork	0.194
R-free	0.23040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.178
Data reduction software	cctbx.xfel
Data scaling software	cctbx.xfel.merge
Phasing software	PHENIX
Refinement software	PHENIX (2.0_5848)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.990	2.004
High resolution limit [Å]	1.970	1.970
Number of reflections	1103017	52636
<I/σ(I)>	4.383
Completeness [%]	99.7
Redundancy	5.08
CC(1/2)	0.993	0.072

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