7QY9
The structure of T.forsythia NanH with oseltamivir
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-12-04 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97951 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 79.501, 79.501, 348.851 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 77.634 - 1.920 |
Rwork | 0.313 |
R-free | 0.34570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4bbw |
RMSD bond length | 0.005 |
RMSD bond angle | 1.318 |
Data reduction software | xia2 |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 79.500 | 1.950 |
High resolution limit [Å] | 1.920 | 1.920 |
Number of reflections | 87048 | 4278 |
<I/σ(I)> | 10.6 | 1.8 |
Completeness [%] | 100.0 | |
Redundancy | 12.6 | |
CC(1/2) | 0.998 | 0.623 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 300 | 7% PEG6000 100 mM HEPES buffer |