4IXR

RT fs X-ray diffraction of Photosystem II, first illuminated state

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	2011-12-06
Detector	Cornell-SLAC Pixel Array Detector (CSPAD)
Wavelength(s)	1.2967, 1.7547
Spacegroup name	P 21 21 21
Unit cell lengths	131.976, 227.568, 306.994
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.970 - 5.900
R-factor	0.286
Rwork	0.285
R-free	0.31320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3BZ1
RMSD bond length	0.005
RMSD bond angle	1.025
Data reduction software	cctbx.xfel
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1265))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	83.000	82.978	6.136
High resolution limit [Å]	5.900	12.261	5.900
Number of reflections	24671
<I/σ(I)>	22.1		4.2
Completeness [%]	98.5	100	88
Redundancy	22.9		4

Crystallization Conditions

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