3K2I
Human Acyl-coenzyme A thioesterase 4
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-07-09 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 72.470, 93.000, 133.720 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 63.720 - 2.400 |
| R-factor | 0.19424 |
| Rwork | 0.192 |
| R-free | 0.24890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hlk |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.579 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 66.820 | 2.530 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.117 | 0.400 |
| Number of reflections | 36079 | |
| <I/σ(I)> | 21.2 | 7 |
| Redundancy | 13.2 | 13.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 20% PEG3350, 0.2M NaI, 0.1M BTP, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
