9S0J
10 ms Intermediate-state of CBD of TtCarH at 30 mJ/cm2 laser fluence (TR-SFX, SwissFEL), refined against extrapolated structure factors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | FREE ELECTRON LASER |
| Source details | SwissFEL ARAMIS BEAMLINE ESC |
| Synchrotron site | SwissFEL ARAMIS |
| Beamline | ESC |
| Temperature [K] | 293.15 |
| Detector technology | PIXEL |
| Collection date | 2024-06-07 |
| Detector | PSI JUNGFRAU 8M |
| Wavelength(s) | 1.13 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 65.520, 72.130, 209.530 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.960 - 2.900 |
| R-factor | 0.2734 |
| Rwork | 0.270 |
| R-free | 0.33270 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.849 |
| Data reduction software | CrystFEL (0.10.1) |
| Data scaling software | CrystFEL (0.10.1) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.950 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Number of reflections | 22989 | 1519 |
| <I/σ(I)> | 7.8 | 1.3 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 625 | 434 |
| CC(1/2) | 0.990 | 0.511 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 7.5 | 293.15 | 0.1 M HEPES pH 7.5, 20% PEG 10000. |
