9D7L
Minimal PutA proline dehydrogenase domain (design #2) covalently inactivated by (S)-but-3-yn-2-ylglycine
This is a non-PDB format compatible entry.
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] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-06-01 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 1.000042 |
| Spacegroup name | P 1 |
| Unit cell lengths | 48.528, 54.242, 75.600 |
| Unit cell angles | 103.96, 100.27, 109.32 |
Refinement procedure
| Resolution | 48.440 - 1.680 |
| R-factor | 0.2006 |
| Rwork | 0.199 |
| R-free | 0.22640 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.923 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.440 | 1.710 |
| High resolution limit [Å] | 1.680 | 1.680 |
| Rmerge | 0.062 | 1.992 |
| Rmeas | 0.072 | 2.312 |
| Rpim | 0.037 | 1.169 |
| Total number of observations | 13758 | |
| Number of reflections | 136243 | 3567 |
| <I/σ(I)> | 8.9 | 0.6 |
| Completeness [%] | 91.1 | |
| Redundancy | 3.8 | 3.9 |
| CC(1/2) | 0.998 | 0.315 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | Resevoir contained 0.2 M sodium formate and 20% (w/v) PEG 3350. Enzyme was incubated with 10 mM S-methyl N-propargylglycine. Crystal was soaked in cryobuffer containing 20% PEG 200 |
