5TIS

Room temperature XFEL structure of the native, doubly-illuminated photosystem II complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SLAC LCLS BEAMLINE XPP
Synchrotron site	SLAC LCLS
Beamline	XPP
Temperature [K]	293
Detector technology	CCD
Collection date	2015-11-18
Detector	RAYONIX MX170-HS
Wavelength(s)	1.3051
Spacegroup name	P 21 21 21
Unit cell lengths	117.870, 223.140, 310.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.277 - 2.250
R-factor	0.193550152737
Rwork	0.193
R-free	0.23088
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kai
RMSD bond length	0.006
RMSD bond angle	0.503
Data reduction software	cctbx.xfel
Phasing software	PHASER
Refinement software	PHENIX (dev_2481)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.280	44.280	2.289
High resolution limit [Å]	2.250	6.107	2.250
Number of reflections	385545
<I/σ(I)>	19.834	120.764	2.036
Completeness [%]	100.0	99.65	99.98
Redundancy	158.47	649	10.37
CC(1/2)	0.974	0.980	0.018

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	6.5	293	Crystal growth was as described in Kern et al. 2005, Biochim. Biophys. Acta-Bioenergetics and Ibrahim et al. 2015, Struct. Dyn. 2 (4), 041705, substituting C12E8 for beta-DM and Betaine for glycerol
1	BATCH MODE	6.5	293	Crystal growth was as described in Kern et al. 2005, Biochim. Biophys. Acta-Bioenergetics and Ibrahim et al. 2015, Struct. Dyn. 2 (4), 041705, substituting C12E8 for beta-DM and Betaine for glycerol