5J5F
X-Ray Crystal Structure of Acetylcholine Binding Protein (AChBP) in Complex with N4,N4-bis[(pyridin-2-yl)methyl]-6-(thiophen-3-yl)pyrimidine-2,4-diamine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-01-15 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 86.764, 125.921, 121.071 |
| Unit cell angles | 90.00, 110.03, 90.00 |
Refinement procedure
| Resolution | 49.828 - 2.040 |
| R-factor | 0.1668 |
| Rwork | 0.166 |
| R-free | 0.20230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4qac |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.181 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.080 |
| High resolution limit [Å] | 2.040 | 5.540 | 2.040 |
| Rmerge | 0.082 | 0.034 | 0.419 |
| Rmeas | 0.088 | ||
| Rpim | 0.032 | ||
| Total number of observations | 1178428 | ||
| Number of reflections | 154942 | ||
| <I/σ(I)> | 8.9 | ||
| Completeness [%] | 99.9 | 100 | 99.1 |
| Redundancy | 7.6 | 7.6 | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 290 | 0.26 M ammonium phosphate monobasic, 35% v/v glycerol |
