5J5G
X-Ray Crystal Structure of Acetylcholine Binding Protein (AChBP) in Complex with 6-(4-methoxyphenyl)-N4,N4-bis[(pyridin-2-yl)methyl]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 | 87.720, 125.748, 118.728 |
| Unit cell angles | 90.00, 109.17, 90.00 |
Refinement procedure
| Resolution | 49.540 - 2.036 |
| R-factor | 0.1669 |
| Rwork | 0.166 |
| R-free | 0.20940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4qac |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.137 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.8_1069) |
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 | 0.124 | 0.049 | 0.588 |
| Rmeas | 0.134 | 0.053 | 0.642 |
| Rpim | 0.049 | 0.019 | 0.252 |
| Total number of observations | 1146080 | ||
| Number of reflections | 154549 | ||
| <I/σ(I)> | 6.7 | ||
| Completeness [%] | 99.7 | 100 | 94.2 |
| Redundancy | 7.4 | 7.6 | 6.1 |
| CC(1/2) | 0.999 | 0.887 |
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 |
