7BNJ
Notum Riluzole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-12-20 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9686 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.560, 72.020, 78.260 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.400 - 1.490 |
| R-factor | 0.1657 |
| Rwork | 0.164 |
| R-free | 0.19720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4uz1 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 72.020 | 1.520 |
| High resolution limit [Å] | 1.490 | 1.490 |
| Number of reflections | 55310 | 2509 |
| <I/σ(I)> | 18.5 | |
| Completeness [%] | 99.3 | |
| Redundancy | 12.7 | |
| CC(1/2) | 0.999 | 0.568 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 296 | 1.5 M Ammonium Sulphate 0.1 M Sodium Citrate, pH4.2 |
