4TNJ

RT XFEL structure of Photosystem II 500 ms after the 2nd illumination (2F) at 4.5 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	132.298, 228.713, 307.976
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.970 - 4.500
R-factor	0.276062023076
Rwork	0.276
R-free	0.28437
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3BZ1
RMSD bond length	0.005
RMSD bond angle	0.757
Data reduction software	cctbx.xfel
Refinement software	PHENIX ((phenix.refine: dev_1635+SVN))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.970	4.660
High resolution limit [Å]	4.500	4.500
Number of reflections	52965
<I/σ(I)>	52.1	3.7
Completeness [%]	99.5	95.8
Redundancy	131.4	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