6DHP

RT XFEL structure of the three-flash state of Photosystem II (3F, S0-rich) at 2.04 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	116.860, 221.188, 307.559
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.005 - 2.040
R-factor	0.1869
Rwork	0.186
R-free	0.24850
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]	31.000	31.000	2.075
High resolution limit [Å]	2.040	5.537	2.040
Number of reflections	502298
<I/σ(I)>	16.998	135.078	0.554
Completeness [%]	100.0	99.26	99.97
Redundancy	225.67	834.73	12.9
CC(1/2)	0.986	0.988	0.008

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