6DHE

RT XFEL structure of the dark-stable state of Photosystem II (0F, S1-rich) at 2.05 Angstrom resolution

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SLAC LCLS BEAMLINE MFX
Synchrotron site	SLAC LCLS
Beamline	MFX
Temperature [K]	298
Detector technology	CCD
Collection date	2016-07-14
Detector	RAYONIX MX170-HS
Wavelength(s)	1.305
Spacegroup name	P 21 21 21
Unit cell lengths	116.906, 221.407, 308.668
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.552 - 2.050
R-factor	0.1851
Rwork	0.185
R-free	0.24130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kaf
Data reduction software	cctbx.xfel
Phasing software	PHASER (dev_svn)
Refinement software	PHENIX (dev_svn)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.550	30.550	2.085
High resolution limit [Å]	2.050	5.565	2.050
Number of reflections	497372
<I/σ(I)>	16.581	132.601	0.53
Completeness [%]	100.0	99.24	99.95
Redundancy	245.79	896.6	12.58
CC(1/2)	0.987	0.993	0.018

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	6.5	298	0.1 M MES pH 6.5, 0.1 M NH4Cl, 35% (w/v) PEG 5000
1	BATCH MODE	6.5	298	0.1 M MES pH 6.5, 0.1 M NH4Cl, 35% (w/v) PEG 5000
1	BATCH MODE	6.5	298	0.1 M MES pH 6.5, 0.1 M NH4Cl, 35% (w/v) PEG 5000