9Z68

RT XFEL structure of the dark-stable state of Photosystem II (0F, S1 rich) at 1.97 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	2023-10-10
Detector	RAYONIX MX340-HS
Wavelength(s)	1.317272
Spacegroup name	P 21 21 21
Unit cell lengths	117.481, 222.569, 308.958
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.140 - 1.970
R-factor	0.1883
Rwork	0.188
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.383
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]	35.140	35.140	2.004
High resolution limit [Å]	1.970	5.347	1.970
Total number of observations		17740528	282809
Number of reflections	566181	29286	25021
<I/σ(I)>	6.331	31.909	0.437
Completeness [%]	1.0
Redundancy	140.5	602.99	10.06
CC(1/2)	0.996	0.998	0.087

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