6B6G
Crystal Structure of GABA Aminotransferase bound to (S)-3-Amino-4-(difluoromethylenyl)cyclopent-1-ene-1-carboxylic acid, an Potent Inactivatorfor the Treatment of Addiction
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 18-ID |
| Synchrotron site | APS |
| Beamline | 18-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-11-17 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 69.633, 228.022, 70.816 |
| Unit cell angles | 90.00, 109.14, 90.00 |
Refinement procedure
| Resolution | 45.711 - 1.950 |
| R-factor | 0.1706 |
| Rwork | 0.168 |
| R-free | 0.21310 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.999 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.29) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 66.900 | 66.900 | 2.050 |
| High resolution limit [Å] | 1.950 | 6.160 | 1.950 |
| Rmerge | 0.103 | 0.042 | 0.845 |
| Rmeas | 0.120 | 0.049 | 0.990 |
| Rpim | 0.061 | 0.023 | 0.507 |
| Total number of observations | 577756 | ||
| Number of reflections | 148993 | 4841 | 21690 |
| <I/σ(I)> | 10.7 | ||
| Completeness [%] | 98.5 | 99.3 | 98.4 |
| Redundancy | 3.9 | 4.1 | 3.8 |
| CC(1/2) | 0.996 | 0.997 | 0.512 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 297 | 0.1M ammonium acetate, 0.1M Bis-Tris pH 5.5 and, 17% PEG 10000 |
