4TNK

RT XFEL structure of Photosystem II 250 microsec after the third illumination at 5.2 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	132.615, 229.296, 306.825
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.410 - 5.200
R-factor	0.272243022469
Rwork	0.271
R-free	0.28898
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3BZ1
RMSD bond length	0.005
RMSD bond angle	0.776
Data reduction software	cctbx.xfel
Refinement software	PHENIX ((phenix.refine: dev_1635+SVN))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.410	5.390
High resolution limit [Å]	5.200	5.200
Number of reflections	34679
<I/σ(I)>	41.2	3.8
Completeness [%]	99.7	98.1
Redundancy	88.6	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