2WG2
NON-AGED CONJUGATE OF TORPEDO CALIFORNICA ACETYLCHOLINESTERASE WITH SOMAN (ALTERNATIVE REFINEMENT)
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 | 2006-11-15 |
| Detector | ADSC CCD |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 111.410, 111.410, 137.380 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 45.790 - 1.950 |
| R-factor | 0.168 |
| Rwork | 0.166 |
| R-free | 0.19600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ea5 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.254 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.200 | 2.000 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.070 | 0.600 |
| Number of reflections | 71726 | |
| <I/σ(I)> | 17.6 | 3.1 |
| Completeness [%] | 99.3 | 98.8 |
| Redundancy | 7.1 | 7.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.8 | 277 | ACHE WAS CRYSTALLIZED IN 34% PEG200, 150 MM MES, PH 6, 4 DEG. C. THE CRYSTAL WAS SOAKED FOR 6 MIN IN 1.3 MM SOMAN AT PH 8, 4 DEG C., THEN FLASH-COOLED IN LN2. |
