3P82
H184N mutant of pentaerythritol tetranitrate reductase containing bound acetate ion
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER AXS MICROSTAR |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-03-11 |
| Detector | X8 Proteum |
| Wavelength(s) | 1.542 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.600, 68.899, 85.542 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 26.400 - 2.200 |
| R-factor | 0.1478 |
| Rwork | 0.144 |
| R-free | 0.22160 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h50 |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.672 |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 26.400 | 2.393 |
| High resolution limit [Å] | 2.200 | 2.252 |
| Rmerge | 0.092 | |
| Number of reflections | 28870 | |
| <I/σ(I)> | 17.2 | 3.4 |
| Completeness [%] | 99.9 | 99.89 |
| Redundancy | 10.9 | 11.33 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.2 | 293 | 100mM sodium cacodylate, 100 mM sodium acetate, 16-18% isopropanol, pH 6.2, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
