7S40
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-((3-((((6-aminopyridin-2-yl)methyl)amino)methyl)phenoxy)methyl)quinolin-2-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-06-08 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.034, 111.349, 164.768 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.099 - 1.797 |
| R-factor | 0.1936 |
| Rwork | 0.192 |
| R-free | 0.22860 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1om4 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.941 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (0.2.8) |
| Refinement software | PHENIX (1.11.1-2575_1496) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 39.100 | 39.100 | 1.830 |
| High resolution limit [Å] | 1.797 | 9.680 | 1.800 |
| Rmerge | 0.137 | 0.029 | 5.680 |
| Rmeas | 0.143 | 0.030 | 5.956 |
| Rpim | 0.042 | 0.009 | 1.756 |
| Total number of observations | 7646 | 45632 | |
| Number of reflections | 171436 | 679 | 4329 |
| <I/σ(I)> | 12.1 | 58.5 | 0.5 |
| Completeness [%] | 99.8 | 98.6 | 96.3 |
| Redundancy | 11.6 | 11.3 | 10.5 |
| CC(1/2) | 0.999 | 1.000 | 0.719 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 277 | 20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30uM SDS, 5 mM GSH |
