9HLY
Crystal structure of Arabidopsis thaliana Acyl-ACP Thioesterase (At-FatA) complexed with N-(3-chlorophenyl)-2-[4-(2-fluorophenyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-2-methyl-propanamide
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-11-30 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.8984 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 97.670, 98.040, 127.230 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.830 - 1.960 |
| Rwork | 0.222 |
| R-free | 0.27220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.527 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.830 | 2.010 |
| High resolution limit [Å] | 1.960 | 1.960 |
| Rmeas | 0.068 | |
| Number of reflections | 44063 | 3209 |
| <I/σ(I)> | 14.8 | 1.3 |
| Completeness [%] | 99.9 | 99.7 |
| Redundancy | 6.6 | 6.5 |
| CC(1/2) | 1.000 | 0.700 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1M sodium acetate pH4.6, 1.7M ammonium sulphate |
