5V0U
Crystal structure of polymerase acid protein (PA) from Influenza A virus, WILSON-SMITH/1933 (H1N1) bound to follow on fragment EBSI-4723 4-(5-chlorothiophen-2-yl)-1H-pyrazole
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 | 2017-02-24 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 68.850, 68.850, 396.330 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 41.057 - 2.450 |
R-factor | 0.1735 |
Rwork | 0.170 |
R-free | 0.23680 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4iuj |
RMSD bond length | 0.007 |
RMSD bond angle | 0.796 |
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] | 41.057 | 41.057 | 2.510 |
High resolution limit [Å] | 2.450 | 10.960 | 2.450 |
Rmerge | 0.092 | 0.046 | 0.572 |
Rmeas | 0.095 | 0.049 | 0.591 |
Total number of observations | 314150 | ||
Number of reflections | 22964 | 321 | 1536 |
<I/σ(I)> | 20.66 | 39.48 | 4.75 |
Completeness [%] | 99.9 | 96.7 | 100 |
Redundancy | 14.438 | 10.33 | 14.951 |
CC(1/2) | 0.998 | 0.996 | 0.941 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 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 soaked with BSI4723 for 6 days at 25 mM from a 250 mM stock solution in DMSO-d6 |