2XQG
X-ray Structure of human butyrylcholinesterase inhibited by racemic VR
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-1 |
Synchrotron site | ESRF |
Beamline | ID14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-10-04 |
Detector | ADSC CCD |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 154.600, 154.600, 127.610 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.510 - 2.300 |
R-factor | 0.16364 |
Rwork | 0.162 |
R-free | 0.21461 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1p0i |
RMSD bond length | 0.023 |
RMSD bond angle | 2.051 |
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] | 2.300 | 2.300 |
Rmerge | 0.070 | 0.450 |
Number of reflections | 34420 | |
<I/σ(I)> | 27.3 | 4.8 |
Completeness [%] | 99.7 | 99.6 |
Redundancy | 7.3 | 7.4 |
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 . |