5SYN
Cocrystal structure of the human acyl protein thioesterase 2 with an isoform-selective inhibitor, ML349
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-06-04 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.9786 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 78.210, 79.790, 138.610 |
| Unit cell angles | 90.00, 93.30, 90.00 |
Refinement procedure
| Resolution | 55.810 - 1.640 |
| Rwork | 0.220 |
| R-free | 0.25000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB:1FJ2 Chain A |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | BALBES |
| Refinement software | BUSTER |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 55.810 |
| High resolution limit [Å] | 1.640 |
| Rmerge | 0.095 |
| Number of reflections | 97049 |
| <I/σ(I)> | 7.1 |
| Completeness [%] | 93.2 |
| Redundancy | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 0.1 mM sodium citrate pH 5.5, 20-24% PEG 3350. |
