2XMD
G117H mutant of human butyrylcholinesterase in complex with echothiophate
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 | 2006-04-22 |
Detector | ADSC QUANTUM 4 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 154.880, 154.880, 127.530 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.150 - 2.300 |
R-factor | 0.17154 |
Rwork | 0.170 |
R-free | 0.21417 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1p0i |
RMSD bond length | 0.023 |
RMSD bond angle | 2.090 |
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] | 28.100 | 2.400 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.050 | 0.240 |
Number of reflections | 33216 | |
<I/σ(I)> | 6 | 6 |
Completeness [%] | 95.9 | 85.4 |
Redundancy | 7.5 | 4.5 |
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 |