4R7C
Crystal Structure of CNG mimicking NaK-ETPP mutant cocrystallized with DiMethylammonium
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 5.2R |
| Synchrotron site | ELETTRA |
| Beamline | 5.2R |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-05-06 |
| Detector | DECTRIS PILATUS 2M |
| Spacegroup name | P 2 2 21 |
| Unit cell lengths | 89.891, 67.680, 67.621 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.840 - 2.300 |
| R-factor | 0.266 |
| Rwork | 0.207 |
| R-free | 0.24800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3k0d |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.697 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.840 | 47.840 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.071 | |
| Number of reflections | 18763 | |
| <I/σ(I)> | 4.3 | |
| Completeness [%] | 99.6 | 99.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | CNG-ETPP(DiMA+) cocrystals grown in 40-44% MPD, 100mM MES pH6.5 and 20-25 mM Glycine, VAPOR DIFFUSION, HANGING DROP |
