3L6J
Structure of cinaciguat (bay 58-2667) bound to nostoc H-NOX domain
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-07-15 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.97945 |
| Spacegroup name | P 21 3 |
| Unit cell lengths | 123.268, 123.268, 123.268 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.300 |
| R-factor | 0.15256 |
| Rwork | 0.150 |
| R-free | 0.19325 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2o09 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.127 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.058 | 0.758 |
| Number of reflections | 27835 | |
| <I/σ(I)> | 25 | 1.9 |
| Completeness [%] | 99.5 | 97 |
| Redundancy | 6.4 | 4.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.3 | 298 | 1.8M sodium malonate, pH 7.3, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
