9EPK
DtpAa Y389F 24 fs 100 microjoules XFEL Pulse Data Collection
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | FREE ELECTRON LASER |
| Source details | SwissFEL ARAMIS BEAMLINE ESA |
| Synchrotron site | SwissFEL ARAMIS |
| Beamline | ESA |
| Temperature [K] | 294.15 |
| Detector technology | PIXEL |
| Collection date | 2023-09-05 |
| Detector | PSI JUNGFRAU 8M |
| Wavelength(s) | 1.03 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 72.720, 68.200, 74.600 |
| Unit cell angles | 90.00, 105.60, 90.00 |
Refinement procedure
| Resolution | 35.050 - 1.300 |
| R-factor | 0.16144 |
| Rwork | 0.161 |
| R-free | 0.17833 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.840 |
| Data reduction software | CrystFEL |
| Data scaling software | CrystFEL |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.050 | 1.330 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Number of reflections | 172313 | 8552 |
| <I/σ(I)> | 6.61 | 1.75 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 523 | 326.7 |
| CC(1/2) | 0.974 | 0.360 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 298 | 12% v/v PEG 3350, 100 mM HEPES pH 7.0 |
