4TNI

RT XFEL structure of Photosystem II 500 ms after the third illumination at 4.6 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SLAC LCLS BEAMLINE CXI
Synchrotron site	SLAC LCLS
Beamline	CXI
Temperature [K]	298
Detector technology	PIXEL
Collection date	2013-03-03
Detector	CS-PAD detector
Wavelength(s)	1.77
Spacegroup name	P 21 21 21
Unit cell lengths	132.433, 228.809, 307.918
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.960 - 4.600
R-factor	0.278201315123
Rwork	0.278
R-free	0.28394
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.751
Data reduction software	cctbx.xfel
Refinement software	PHENIX ((phenix.refine: dev_1635+SVN))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.960	4.760
High resolution limit [Å]	4.600	4.600
Number of reflections	49771
<I/σ(I)>	46.2
Completeness [%]	99.5	98.2
Redundancy	104.2	7.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7	298	4% PEG2000, 5 mM calcium chloride, 100 mM PIPES, pH 7.0, BATCH, temperature 298K