6OIA
(1S,3S)-3-amino-4-(perfluoropropan-2-ylidene)cyclopentane-1-carboxylic acid hydrochloride, a potent inhibitor of ornithine aminotransferase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-08-21 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 115.824, 115.824, 187.644 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.487 - 1.777 |
| R-factor | 0.1628 |
| Rwork | 0.161 |
| R-free | 0.18910 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.860 |
| Data reduction software | HKL-3000 |
| Data scaling software | SCALA |
| Phasing software | HKL-3000 |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.780 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Number of reflections | 125931 | 7324 |
| <I/σ(I)> | 1.37 | |
| Completeness [%] | 89.8 | |
| Redundancy | 10.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 10% PEG 6000, 200 mM NaCl, 2.5 % Glycerol |
