5IF2
Crystal structure of polymerase acid protein (PA) from Influenza A virus, WILSON-SMITH/1933 (H1N1) bound to fragment hit EBSI-576 (5,6-dichloro-1H-1,3-benzodiazol-2-yl)methanol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-08-13 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 68.890, 68.890, 396.920 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 44.304 - 2.350 |
R-factor | 0.1789 |
Rwork | 0.176 |
R-free | 0.21590 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.788 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 44.304 | 2.410 |
High resolution limit [Å] | 2.350 | 10.510 | 2.350 |
Rmerge | 0.075 | 0.030 | 0.591 |
Number of reflections | 24630 | ||
<I/σ(I)> | 19.45 | 44.69 | 3.9 |
Completeness [%] | 99.9 | 97.1 | 100 |
Redundancy | 8.6 | ||
CC(1/2) | 0.999 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 289 | 20 mg/mL protein against Morpheus screen condition H6 10% PEG 8000, 20% EG, 0.02 M each amino acid, 0.1 M MOPS/Hepes pH 7.5, unique puck ID pyl5-1 |