4AXB
Crystal structure of soman-aged human butyrylcholinesterase in complex with 2-PAM
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 63 |
| Detector technology | CCD |
| Collection date | 2010-02-13 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 155.950, 155.950, 127.900 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 110.270 - 2.400 |
| R-factor | 0.1707 |
| Rwork | 0.168 |
| R-free | 0.22117 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1p0i |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.998 |
| Data reduction software | XDS |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 110.270 | 2.550 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.090 | 0.340 |
| Number of reflections | 29874 | |
| <I/σ(I)> | 15.6 | 5.2 |
| Completeness [%] | 99.7 | 99.8 |
| Redundancy | 8.8 | 9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.4 | PROTEIN WAS CRYSTALLIZED FROM 2.1 M AMMONIUM SULFATE, 100 MM MES BUFFER PH 6.5. THEN SOAKED IN 20% GLYCEROL |
