6TBB
Crystal structure of S. aureus FabI in complex with NADPH and kalimantacin A (batumin)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-04-23 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 63.913, 107.918, 294.226 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.880 - 2.450 |
| R-factor | 0.1988 |
| Rwork | 0.196 |
| R-free | 0.24680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ali |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.668 |
| Data reduction software | XDS (Jan 26, 2018) |
| Data scaling software | Aimless (0.7.3) |
| Phasing software | PHASER (2.8.2) |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.880 | 29.860 | 2.500 |
| High resolution limit [Å] | 2.450 | 12.240 | 2.450 |
| Rmerge | 0.061 | 0.021 | 3.833 |
| Rmeas | 0.063 | 0.022 | 3.989 |
| Rpim | 0.017 | 0.006 | 1.094 |
| Total number of observations | 7146 | 57121 | |
| Number of reflections | 75997 | 655 | 4368 |
| <I/σ(I)> | 22.9 | 103.2 | 0.7 |
| Completeness [%] | 99.8 | 91.4 | 98.4 |
| Redundancy | 13.3 | 10.9 | 13.1 |
| CC(1/2) | 1.000 | 1.000 | 0.316 |
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 |
