5SYM
Cocrystal structure of the human acyl protein thioesterase 1 with an isoform-selective inhibitor, ML348
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 | CCD |
| Collection date | 2014-06-04 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.9792 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 71.670, 73.690, 81.820 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.510 - 1.550 |
| R-factor | 0.18 |
| Rwork | 0.179 |
| R-free | 0.19900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | APT1-CHAINA PDB:1FJ2 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.090 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | BUSTER-TNT (2.10.2) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 43.510 | 43.510 | 1.570 |
| High resolution limit [Å] | 1.550 | 8.480 | 1.550 |
| Rmerge | 0.057 | 0.027 | 0.449 |
| Rmeas | 0.063 | 0.030 | 0.481 |
| Rpim | 0.022 | 0.012 | 0.171 |
| Total number of observations | 516543 | 2710 | 24507 |
| Number of reflections | 63533 | ||
| <I/σ(I)> | 18.5 | 35 | 4.2 |
| Completeness [%] | 100.0 | 97.6 | 100 |
| Redundancy | 8.1 | 6 | 7.8 |
| CC(1/2) | 0.999 | 0.999 | 0.913 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 0.1M sodium citrate, 22-24% PEG 3350, 200 mM MgCl2 |
