6FS6
Influenza A/California/04/2009 (pH1N1) endonuclease with bound inhibitor, baloxavir acid (BXA)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-3 |
Synchrotron site | ESRF |
Beamline | MASSIF-3 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-11-23 |
Detector | DECTRIS EIGER R 4M |
Wavelength(s) | 0.9677 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 135.180, 75.690, 121.590 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 90.401 - 2.291 |
R-factor | 0.1953 |
Rwork | 0.193 |
R-free | 0.23060 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | PDB:4AWK |
RMSD bond length | 0.004 |
RMSD bond angle | 0.847 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((1.12_2829: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 90.401 | 2.340 |
High resolution limit [Å] | 2.290 | 2.290 |
Rmerge | 0.908 | |
Number of reflections | 59550 | 4199 |
<I/σ(I)> | 14.8 | 2.2 |
Completeness [%] | 99.9 | 100 |
Redundancy | 6.9 | 7.2 |
CC(1/2) | 0.999 | 0.770 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | Protein, at 15-17 mg/ml, was incubated with 10-fold molar excess of BXA for 30 min at RT, mixtures were centrifuged at RT for 5 minutes at 12000 g, and soluble fraction was used for crystallization trials (final protein concentration 8-10 mg/ml). Mother liquor was 0.3 M (NH4)2SO4, 0.1 M ADA pH 6.5, 28% (w/v) PEG8000 |