2WIJ
NONAGED FORM OF HUMAN BUTYRYLCHOLINESTERASE INHIBITED BY TABUN ANALOGUE TA5
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 | 2007-09-09 |
| Detector | ADSC CCD |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 155.020, 155.020, 127.220 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.050 - 2.100 |
| R-factor | 0.20125 |
| Rwork | 0.200 |
| R-free | 0.25277 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1p0i |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.782 |
| 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] | 55.100 | 2.200 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.090 | 0.280 |
| Number of reflections | 45161 | |
| <I/σ(I)> | 24.7 | 4.4 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 7.3 | 7.4 |
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 |
