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 |