7TS8
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-chloro-6-((5-(2-(dimethylamino)ethyl)-2,3-difluorophenyl)ethynyl)pyridin-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 | 2021-04-17 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.910, 163.780, 118.239 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 67.350 - 2.300 |
| R-factor | 0.2223 |
| Rwork | 0.219 |
| R-free | 0.28310 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4uh5 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.042 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.2.8) |
| Phasing software | REFMAC |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 67.350 | 67.320 | 2.340 |
| High resolution limit [Å] | 2.300 | 12.390 | 2.300 |
| Rmerge | 0.319 | 0.054 | 3.078 |
| Rmeas | 0.372 | 0.065 | 3.561 |
| Rpim | 0.188 | 0.035 | 1.767 |
| Total number of observations | 2197 | 16310 | |
| Number of reflections | 87439 | 592 | 4485 |
| <I/σ(I)> | 3.8 | 12.2 | 0.6 |
| Completeness [%] | 100.0 | 99.5 | 99.9 |
| Redundancy | 3.7 | 3.7 | 3.6 |
| CC(1/2) | 0.965 | 0.973 | 0.236 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 277 | 8% PEG3350 35mM citric acid 65mM Bis-Tris-Propane 10% glycerol 5mM TCEP |
