4IXQ

RT fs X-ray diffraction of Photosystem II, dark 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	2011-12-04
Detector	Cornell-SLAC Pixel Array Detector (CSPAD)
Wavelength(s)	1.2967, 1.7546
Spacegroup name	P 21 21 21
Unit cell lengths	131.864, 227.511, 307.219
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.936 - 5.700
R-factor	0.2788
Rwork	0.277
R-free	0.31420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3BZ1
RMSD bond length	0.005
RMSD bond angle	1.027
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]	82.940	82.940	5.930
High resolution limit [Å]	5.700	11.850	5.700
Number of reflections	27220
<I/σ(I)>	26.5		3.3
Completeness [%]	98.3	100	86
Redundancy	54.2		3.5

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