3DKK
Aged Form of Human Butyrylcholinesterase Inhibited by Tabun
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-04-25 |
| Detector | MARCCD 225 |
| Wavelength(s) | 0.87260 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 155.240, 155.240, 127.470 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.180 - 2.310 |
| R-factor | 0.2 |
| Rwork | 0.197 |
| R-free | 0.25100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.919 |
| 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] | 28.200 | 2.400 | |
| High resolution limit [Å] | 2.300 | 5.000 | 2.300 |
| Rmerge | 0.066 | 0.019 | 0.427 |
| Number of reflections | 34165 | 3487 | 3815 |
| <I/σ(I)> | 27.62 | 84.1 | 5.1 |
| Completeness [%] | 98.2 | 97.1 | 93 |
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 |
