6V8D
Design, Synthesis, and Mechanism of Fluorine-substituted Cyclohexene Analogues of GAMA-Aminobutyric Acid (GABA) as Selective Ornithine Aminotransferase Inactivators
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-12-04 |
Detector | DECTRIS EIGER2 X 9M |
Wavelength(s) | 0.98 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 202.596, 111.958, 57.873 |
Unit cell angles | 90.00, 104.11, 90.00 |
Refinement procedure
Resolution | 31.360 - 2.250 |
R-factor | 0.1587 |
Rwork | 0.157 |
R-free | 0.19550 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1oat |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHENIX |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 32.000 | 2.330 |
High resolution limit [Å] | 2.250 | 2.250 |
Number of reflections | 54461 | 3671 |
<I/σ(I)> | 15 | |
Completeness [%] | 91.7 | |
Redundancy | 6.9 | |
CC(1/2) | 0.997 | 0.891 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 298 | 16.5% PEG 1000 240 mM NaCl 25% glycerol 50 mM Tricine pH 7.8 |