3BKK
Tesis ACE co-crystal structure with ketone ACE inhibitor kAF
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 | 60.383, 85.070, 135.506 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.450 - 2.170 |
| Rwork | 0.202 |
| R-free | 0.25100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2iul |
| RMSD bond length | 0.051 |
| RMSD bond angle | 1.300 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | EPMR (2.5) |
| Refinement software | CNS (1.2) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 43.000 | 43.000 | 2.180 |
| High resolution limit [Å] | 2.100 | 4.520 | 2.100 |
| Rmerge | 0.091 | 0.035 | 0.455 |
| Number of reflections | 36183 | ||
| <I/σ(I)> | 7.1 | ||
| Completeness [%] | 87.1 | 99.5 | 74 |
| Redundancy | 4.6 | 5.5 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.7 | 289 | sodium acetate, PEG 4000, ZnSO4, pH 4.7, temperature 289K, VAPOR DIFFUSION, HANGING DROP |
