2XQI
X-ray Structure of human butyrylcholinesterase inhibited by racemic CVX
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-2 |
| Synchrotron site | ESRF |
| Beamline | ID14-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-10-04 |
| Detector | ADSC QUANTUM 4 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 155.150, 155.150, 128.540 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.060 - 2.600 |
| R-factor | 0.18786 |
| Rwork | 0.185 |
| R-free | 0.24735 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1p0i |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.877 |
| 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] | 49.100 | 2.900 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.150 | 0.480 |
| Number of reflections | 23438 | |
| <I/σ(I)> | 9.9 | 4.12 |
| Completeness [%] | 96.0 | 97.7 |
| Redundancy | 9.5 | 9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.6 | 298 | AMMONIUM SULFATE 2.1 M, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID 0.1 M, PH 6.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K. |
