9Z6A

RT XFEL structure of the two-flash state of Photosystem II (2F, S3 rich) at 1.93 Angstrom obtained from conventional data at 9.5 keV

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	2024-05-15
Detector	RAYONIX MX340-HS
Wavelength(s)	1.305654
Spacegroup name	P 21 21 21
Unit cell lengths	117.529, 222.818, 308.934
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.830 - 1.930
R-factor	0.1751
Rwork	0.175
R-free	0.21230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.120
Data reduction software	cctbx.xfel
Data scaling software	cctbx.xfel.merge
Phasing software	PHENIX
Refinement software	PHENIX (2.0_5848)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.830	33.830	1.963
High resolution limit [Å]	1.930	5.239	1.930
Total number of observations		15505726	286961
Number of reflections	602738	31161	26344
<I/σ(I)>	5.791	28.594	0.428
Completeness [%]	1.0
Redundancy	120.18	495.22	9.57
CC(1/2)	0.996	0.998	0.074

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