9SCN
Crystal structure of Tc AChE with reactivator JDS364 Monoclinic
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-1 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-07-07 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.966 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 99.506, 121.964, 123.005 |
| Unit cell angles | 90.00, 102.58, 90.00 |
Refinement procedure
| Resolution | 39.670 - 2.400 |
| R-factor | 0.188 |
| Rwork | 0.185 |
| R-free | 0.23630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.928 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.450 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.072 | 0.316 |
| Rmeas | 0.087 | 0.385 |
| Number of reflections | 110286 | 8193 |
| <I/σ(I)> | 14.11 | 3.63 |
| Completeness [%] | 98.6 | 98.4 |
| Redundancy | 3.11 | 3 |
| CC(1/2) | 0.997 | 0.633 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5.4 | 277 | 18 % PEG3350 100 mM MES pH 5.4 50 mM Mg Cl2 |
