2XQK
X-ray Structure of human butyrylcholinesterase inhibited by pure enantiomer VX-(S)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-12-07 |
| Detector | ADSC CCD |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 154.920, 154.920, 127.390 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.530 - 2.400 |
| R-factor | 0.15959 |
| Rwork | 0.157 |
| R-free | 0.21721 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1p0i |
| RMSD bond length | 0.022 |
| RMSD bond angle | 1.954 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.500 | 2.500 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.070 | 0.450 |
| Number of reflections | 30395 | |
| <I/σ(I)> | 9.9 | 5.3 |
| Completeness [%] | 99.5 | 99.6 |
| Redundancy | 7.1 | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | AMMONIUM SULFATE 2.1 M, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID 0.1 M, PH 6.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298.0K . |
