6TBC
Crystal structure of S. aureus FabI in complex with NADPH and kalimantacin B
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-07-10 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 64.316, 108.564, 296.183 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.640 - 2.550 |
| R-factor | 0.1927 |
| Rwork | 0.190 |
| R-free | 0.23700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6tbb |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.555 |
| Data reduction software | XDS (Jan 26, 2018) |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.8.2) |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.640 | 29.620 | 2.610 |
| High resolution limit [Å] | 2.550 | 11.960 | 2.550 |
| Rmerge | 0.091 | 0.046 | 4.806 |
| Rmeas | 0.094 | 0.048 | 4.994 |
| Rpim | 0.026 | 0.014 | 1.351 |
| Total number of observations | 8020 | 61717 | |
| Number of reflections | 68812 | 737 | 4564 |
| <I/σ(I)> | 14.6 | 45.7 | 0.6 |
| Completeness [%] | 99.9 | 93.8 | 100 |
| Redundancy | 13.3 | 10.9 | 13.5 |
| CC(1/2) | 0.999 | 0.999 | 0.327 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 295.15 | 0.2 M NaCl, 0.1 M Na/K phosphate pH 6.2, 20% (w/v) PEG 1000 |
