2Y1K
STRUCTURE OF HUMAN BUTYRYLCHOLINESTERASE INHIBITED BY CBDP (12H SOAK): PHOSPHOSERINE ADDUCT
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 | 2010-04-15 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 153.770, 153.770, 127.600 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.380 - 2.500 |
| R-factor | 0.1848 |
| Rwork | 0.183 |
| R-free | 0.24706 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1p0i |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.933 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Refinement software | REFMAC (5.6.0093) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.600 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.090 | 0.400 |
| Number of reflections | 25339 | |
| <I/σ(I)> | 26 | 4.8 |
| Completeness [%] | 94.8 | 97.4 |
| Redundancy | 6.7 | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 0.1 M MES PH 6.5, 2.1 M AMMONIUM SULFATE. |
