5DHS
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 | 66.770, 118.950, 66.900 |
Unit cell angles | 90.00, 100.14, 90.00 |
Refinement procedure
Resolution | 44.139 - 2.620 |
R-factor | 0.2437 |
Rwork | 0.242 |
R-free | 0.27760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2i1w |
RMSD bond length | 0.005 |
RMSD bond angle | 0.756 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.21) |
Phasing software | PHENIX |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 65.855 | 44.139 | 2.760 |
High resolution limit [Å] | 2.620 | 8.290 | 2.620 |
Rmerge | 0.019 | 0.351 | |
Rmeas | 0.063 | ||
Rpim | 0.039 | 0.017 | 0.302 |
Total number of observations | 80726 | 2438 | 12034 |
Number of reflections | 30967 | ||
<I/σ(I)> | 12.5 | 36.6 | 1.9 |
Completeness [%] | 100.0 | 99.2 | 100 |
Redundancy | 2.6 | 2.4 | 2.7 |
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 |