7HRG
PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z104474062
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-09-11 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.92124 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 99.595, 99.614, 127.835 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 78.580 - 1.920 |
| R-factor | 0.3251 |
| Rwork | 0.323 |
| R-free | 0.37008 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.304 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 78.590 | 1.960 |
| High resolution limit [Å] | 1.920 | 1.920 |
| Rmerge | 0.176 | 1.076 |
| Rmeas | 0.183 | 1.117 |
| Rpim | 0.050 | 0.300 |
| Total number of observations | 660207 | 43814 |
| Number of reflections | 48653 | 3173 |
| <I/σ(I)> | 8.4 | 1.6 |
| Completeness [%] | 99.6 | |
| Redundancy | 13.6 | 13.8 |
| CC(1/2) | 0.998 | 0.938 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.85 | 293 | 0.1M MES pH 6.85, 1.6M Ammonium sulfate |
