6DHF

RT XFEL structure of the one-flash state of Photosystem II (1F, S2-rich) at 2.08 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	116.817, 220.888, 307.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.427 - 2.080
R-factor	0.1891
Rwork	0.189
R-free	0.24750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kaf
Data reduction software	cctbx.xfel
Phasing software	PHASER
Refinement software	PHENIX (dev_svn)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.430	30.430	2.116
High resolution limit [Å]	2.080	5.646	2.080
Number of reflections	472399
<I/σ(I)>	14.999	120.472	0.533
Completeness [%]	100.0	99.21	99.95
Redundancy	211.04	748.25	12.11
CC(1/2)	0.975	0.975	0.013

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