6RGD
Crystal structure of NAD kinase 1 from Listeria monocytogenes in complexe with an 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 | 2012-07-12 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 0.933400 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 63.282, 74.981, 118.959 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.053 - 2.300 |
R-factor | 0.2172 |
Rwork | 0.216 |
R-free | 0.23660 |
Structure solution method | MOLECULAR REPLACEMENT |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.7.2) |
Phasing software | PHENIX |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 59.480 | 59.480 | 2.380 |
High resolution limit [Å] | 2.300 | 8.910 | 2.300 |
Rmerge | 0.059 | 0.031 | 0.587 |
Rmeas | 0.071 | 0.038 | 0.704 |
Rpim | 0.039 | 0.022 | 0.383 |
Total number of observations | 39273 | 622 | 3831 |
Number of reflections | 12634 | 218 | 1239 |
<I/σ(I)> | 10.9 | 29.4 | 1.7 |
Completeness [%] | 98.6 | 89.1 | 99.8 |
Redundancy | 3.1 | 2.9 | 3.1 |
CC(1/2) | 0.998 | 0.997 | 0.830 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 5 | 291.15 | 30 mM NaBr, 220 mM Kcitrate, glycerol 6%, 15-16% w/v PEG400 |