7ZZE
Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-1 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-01-31 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.965460 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 63.134, 74.526, 118.438 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.260 - 1.780 |
| R-factor | 0.2001 |
| Rwork | 0.198 |
| R-free | 0.23970 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6rg9 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.316 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHENIX (1.20.1_4487) |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.170 | 48.170 | 1.840 |
| High resolution limit [Å] | 1.780 | 6.890 | 1.780 |
| Rmerge | 0.109 | 0.071 | 1.639 |
| Rmeas | 0.125 | 0.081 | 1.937 |
| Rpim | 0.060 | 0.037 | 1.013 |
| Total number of observations | 2142 | 8796 | |
| Number of reflections | 47612 | 514 | 2597 |
| <I/σ(I)> | 6.1 | 18.3 | 0.7 |
| Completeness [%] | 98.8 | 97.6 | 99.1 |
| Redundancy | 3.8 | 4.2 | 3.4 |
| CC(1/2) | 0.994 | 0.991 | 0.438 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291.15 | 30 mM NaBr, 220 mM Kcitrate, glycerol 6%, 15-16% w/v PEG400 |
