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. |