3DJY
Nonaged Form of Human Butyrylcholinesterase Inhibited by Tabun
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 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.933 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 156.580, 156.580, 127.740 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.380 - 2.100 |
| R-factor | 0.212 |
| Rwork | 0.211 |
| R-free | 0.24900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.749 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 2.200 | ||
| High resolution limit [Å] | 2.100 | 5.000 | 2.100 |
| Rmerge | 0.063 | 0.020 | 0.505 |
| Number of reflections | 45888 | 3573 | 5935 |
| <I/σ(I)> | 22.01 | 72.9 | 4.4 |
| Completeness [%] | 99.0 | 97.4 | 99.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 2.1 M Ammonium sulfate, 100 mM MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
