5OIQ
InhA (T2A mutant) complexed with 2,6-dimethyl-3-phenylpyridin-4(1H)-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-09-04 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.972 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 64.970, 115.040, 69.050 |
| Unit cell angles | 90.00, 97.44, 90.00 |
Refinement procedure
| Resolution | 57.520 - 2.650 |
| R-factor | 0.163 |
| Rwork | 0.160 |
| R-free | 0.22700 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.120 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 58.840 | 3.240 |
| High resolution limit [Å] | 2.650 | 2.650 |
| Rmerge | 0.074 | 0.093 |
| Number of reflections | 28541 | 12880 |
| <I/σ(I)> | 18.9 | |
| Completeness [%] | 97.3 | 96.8 |
| Redundancy | 2.5 | 2.5 |
| CC(1/2) | 0.862 | 0.841 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.8 | 293 | 0.5M NaCl, 0.1M NaH2PO4 pH 6.8, 15% w/v PEG2K. Cryo - well + 20% glycerol |
