7S3X
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-((3-(((pyridin-2-ylmethyl)amino)methyl)phenoxy)methyl)quinolin-2-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.1 |
| Synchrotron site | ALS |
| Beamline | 8.2.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-08-18 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.780, 111.360, 163.800 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.372 - 1.950 |
| R-factor | 0.2005 |
| Rwork | 0.198 |
| R-free | 0.24440 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1om4 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.982 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.5.32) |
| Refinement software | PHENIX (1.11.1-2575_1496) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 65.980 | 65.980 | 1.990 |
| High resolution limit [Å] | 1.950 | 9.350 | 1.950 |
| Rmerge | 0.152 | 0.042 | 4.424 |
| Rmeas | 0.171 | 0.047 | 5.043 |
| Rpim | 0.076 | 0.020 | 2.355 |
| Total number of observations | 3525 | 19077 | |
| Number of reflections | 129258 | 711 | 4402 |
| <I/σ(I)> | 5.7 | 18.6 | 0.4 |
| Completeness [%] | 99.4 | 96.9 | 98.9 |
| Redundancy | 4.8 | 5 | 4.3 |
| CC(1/2) | 0.994 | 0.998 | 0.349 |
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 |
