5DHP
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 | 2012-09-16 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.933400 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 66.930, 119.530, 67.310 |
| Unit cell angles | 90.00, 100.28, 90.00 |
Refinement procedure
| Resolution | 44.257 - 2.270 |
| R-factor | 0.2187 |
| Rwork | 0.217 |
| R-free | 0.25850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2i1w |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.632 |
| 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] | 66.229 | 44.257 | 2.390 |
| High resolution limit [Å] | 2.270 | 7.180 | 2.270 |
| Rmerge | 0.012 | 0.338 | |
| Rmeas | 0.044 | ||
| Rpim | 0.027 | 0.010 | 0.309 |
| Total number of observations | 121261 | 4188 | 18132 |
| Number of reflections | 46354 | ||
| <I/σ(I)> | 15.7 | 51.3 | 2.1 |
| Completeness [%] | 96.4 | 99.4 | 99.9 |
| Redundancy | 2.6 | 2.7 | 2.6 |
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 |
