1P0P
Crystal structure of soman-aged human butyryl cholinesterase in complex with the substrate analog butyrylthiocholine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM30A |
| Synchrotron site | ESRF |
| Beamline | BM30A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.933 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 154.924, 154.924, 127.909 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 54.700 * - 2.300 |
| R-factor | 0.199 |
| Rwork | 0.199 |
| R-free | 0.24200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1p0i |
| RMSD bond length | 0.006 |
| RMSD bond angle | 23.600 * |
| Data reduction software | MOSFLM |
| Data scaling software | CCP4 ((SCALA)) |
| Phasing software | CNS |
| Refinement software | CNS (0.9) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 54.700 * | 2.420 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.081 * | 0.264 * |
| Number of reflections | 28730 | |
| <I/σ(I)> | 8.1 | 2.8 |
| Completeness [%] | 86.5 | 49.6 * |
| Redundancy | 6.4 | 5.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 20 * | Nachon, F., (2002) Eur.J.Biochem., 269, 630. * |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 6.6 (mg/ml) | |
| 2 | 1 | drop | MES | 0.1 (M) | pH6.5 |
| 3 | 1 | reservoir | ammonium sulfate | 2.05-2.15 (M) |
