9Z34
RT XFEL structure of one-flash state of Photosystem II (1F, S2 rich) at 1.98 Angstrom obtained from anomalous data at 9.5 keV
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) | 1.30623 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 117.547, 222.831, 309.126 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.440 - 1.980 |
| R-factor | 0.1884 |
| Rwork | 0.188 |
| R-free | 0.22380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.177 |
| Data reduction software | cctbx.xfel |
| Data scaling software | cctbx.xfel.merge |
| Phasing software | PHENIX |
| Refinement software | PHENIX (2.0_5848) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.440 | 2.014 |
| High resolution limit [Å] | 1.980 | 1.980 |
| Number of reflections | 1089133 | 52094 |
| <I/σ(I)> | 3.726 | |
| Completeness [%] | 99.7 | |
| Redundancy | 5.09 | |
| CC(1/2) | 0.987 | 0.067 |
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 |
