5DHQ
Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a novel inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-07-11 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.933400 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 66.790, 119.180, 67.210 |
| Unit cell angles | 90.00, 99.91, 90.00 |
Refinement procedure
| Resolution | 44.292 - 2.290 |
| R-factor | 0.2616 |
| Rwork | 0.260 |
| R-free | 0.31060 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2i1w |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.601 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.21) |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 66.207 | 44.292 | 2.410 |
| High resolution limit [Å] | 2.290 | 7.240 | 2.290 |
| Rmerge | 0.009 | 0.443 | |
| Rmeas | 0.051 | ||
| Rpim | 0.029 | 0.006 | 0.354 |
| Total number of observations | 128384 | 4699 | 20948 |
| Number of reflections | 43420 | ||
| <I/σ(I)> | 20.1 | 71.8 | 2.7 |
| Completeness [%] | 93.1 | 99.5 | 100 |
| Redundancy | 3 | 3.1 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 291.15 | 30 mM sodium bromide, 220 mM potassium citrate, pH 4.8-5.1, glycerol 6%, 15-16% w/v polyethylene glycol 400 |
