2XQF
X-ray Structure of human butyrylcholinesterase inhibited by racemic VX
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-06-20 |
Detector | ADSC CCD |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 155.110, 155.110, 128.100 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.000 - 2.100 |
R-factor | 0.15003 |
Rwork | 0.149 |
R-free | 0.18934 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1p0i |
RMSD bond length | 0.030 |
RMSD bond angle | 2.291 |
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] | 48.000 | 2.500 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.060 | 0.290 |
Number of reflections | 45286 | |
<I/σ(I)> | 22.3 | 7.9 |
Completeness [%] | 99.2 | 98.5 |
Redundancy | 9 | 8.7 |
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 . |