4ZRU
X-ray crystal structure of Lymnaea stagnalis acetylcholine binding protein (Ls-AChBP) in complex with 3-[2-[(2S)-pyrrolidin-2-yl]ethynyl]pyridine (TI-5180)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.2 |
| Synchrotron site | ALS |
| Beamline | 8.2.2 |
| Temperature [K] | 88 |
| Detector technology | CCD |
| Collection date | 2010-08-27 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 92.910, 108.870, 122.700 |
| Unit cell angles | 90.00, 95.31, 90.00 |
Refinement procedure
| Resolution | 90.000 - 1.900 |
| R-factor | 0.1726 |
| Rwork | 0.171 |
| R-free | 0.20450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB entries 4ZJT & 4ZK1 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.095 |
| Data reduction software | xia2 |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 92.511 | 1.900 | |
| High resolution limit [Å] | 1.854 | 8.270 | 1.854 |
| Rmerge | 0.060 | 0.022 | 0.698 |
| Rmeas | 0.066 | 0.025 | 0.801 |
| Total number of observations | 1095391 | ||
| Number of reflections | 203061 | 2394 | 12965 |
| <I/σ(I)> | 17.62 | 48.07 | 1.89 |
| Completeness [%] | 98.1 | 99 | 84.9 |
| Redundancy | 7.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.26 M ammonium phosphate, 35% glycerol |
