7TSA
Structure of rat neuronal nitric oxide synthase R349A/H692F mutant heme domain in complex with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-10-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9845 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 48.545, 114.161, 163.961 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.857 - 2.030 |
| R-factor | 0.2371 |
| Rwork | 0.234 |
| R-free | 0.29730 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1om4 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.081 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.3) |
| Phasing software | REFMAC |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.857 | 46.840 | 2.080 |
| High resolution limit [Å] | 2.030 | 9.080 | 2.030 |
| Rmerge | 0.141 | 0.042 | 4.729 |
| Rmeas | 0.157 | 0.047 | 5.194 |
| Rpim | 0.068 | 0.019 | 2.128 |
| Total number of observations | 2046 | 12502 | |
| Number of reflections | 29446 | 391 | 2158 |
| <I/σ(I)> | 5.9 | 28.4 | 0.5 |
| Completeness [%] | 98.4 | 98.5 | 98.9 |
| Redundancy | 5.5 | 5.2 | 5.8 |
| CC(1/2) | 0.996 | 0.998 | 0.344 |
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 |
