8DBB
Crystal structure of DDT with the selective inhibitor 2,5-Pyridinedicarboxylic Acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.1 |
| Synchrotron site | ALS |
| Beamline | 8.2.1 |
| Temperature [K] | 80 |
| Detector technology | CCD |
| Collection date | 2022-04-01 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.999995 |
| Spacegroup name | P 3 |
| Unit cell lengths | 83.721, 83.721, 40.633 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 41.900 - 1.300 |
| R-factor | 0.1229 |
| Rwork | 0.121 |
| R-free | 0.15663 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1dpt |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.766 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 41.900 | 41.860 | 1.150 |
| High resolution limit [Å] | 1.130 | 6.190 | 1.130 |
| Rmerge | 0.075 | 0.125 | 0.352 |
| Rmeas | 0.082 | 0.141 | 0.431 |
| Rpim | 0.033 | 0.064 | 0.245 |
| Total number of observations | 3186 | 5262 | |
| Number of reflections | 101870 | 619 | 1925 |
| <I/σ(I)> | 15.1 | 24.6 | 3.2 |
| Completeness [%] | 85.4 | 84.6 | 32.5 |
| Redundancy | 6.3 | 5.1 | 2.7 |
| CC(1/2) | 0.995 | 0.969 | 0.794 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.2 | 293 | 0.1 M sodium citrate, pH 5.20, 0.2 M ammonium acetate, 24-30% PEG4000 |
