4TNH

RT XFEL structure of Photosystem II in the dark state at 4.9 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	132.885, 229.033, 307.715
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.925 - 4.900
R-factor	0.281090212356
Rwork	0.281
R-free	0.29177
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bz1
RMSD bond length	0.005
RMSD bond angle	0.754
Data reduction software	cctbx.xfel
Refinement software	PHENIX ((phenix.refine: dev_1635+SVN))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.930	5.080
High resolution limit [Å]	4.900	4.900
Number of reflections	41292
<I/σ(I)>	40.7	3.9
Completeness [%]	99.7	98.6
Redundancy	65.4	7.6

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