2WIL
AGED FORM OF HUMAN BUTYRYLCHOLINESTERASE INHIBITED BY TABUN ANALOGUE TA5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-09-05 |
| Detector | ADSC CCD |
| Spacegroup name | P 4 21 2 |
| Unit cell lengths | 150.350, 150.350, 139.430 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.390 - 3.100 |
| R-factor | 0.2212 |
| Rwork | 0.220 |
| R-free | 0.25281 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1p0i |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.415 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | XDS |
| Refinement software | REFMAC (5.4.0069) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.400 | 3.200 |
| High resolution limit [Å] | 3.100 | 3.100 |
| Rmerge | 0.100 | 0.300 |
| Number of reflections | 28167 | |
| <I/σ(I)> | 29.2 | 8.6 |
| Completeness [%] | 98.2 | 98.2 |
| Redundancy | 5.7 | 5.9 |
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 |
