3L3N
Testis ACE co-crystal structure with novel inhibitor lisW
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM14 |
| Synchrotron site | ESRF |
| Beamline | BM14 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-02-23 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.033 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.383, 84.789, 133.958 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.000 - 2.300 |
| Rwork | 0.226 |
| R-free | 0.26600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB ID 1o8a |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.414 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | EPMR (2.5) |
| Refinement software | CNS |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 43.000 | 43.000 | 2.380 |
| High resolution limit [Å] | 2.300 | 4.950 | 2.300 |
| Rmerge | 0.087 | 0.042 | 0.465 |
| Number of reflections | 26578 | ||
| <I/σ(I)> | 8.3 | ||
| Completeness [%] | 89.9 | 94.8 | 86.4 |
| Redundancy | 3.2 | 4.3 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.7 | 289 | sodium acetate, PEG 4000, ZnSO4, pH 4.7, VAPOR DIFFUSION, HANGING DROP, temperature 289K |
