9MWA
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain bound with N-(4-(2-((3-(thiophene-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiophene-2-carboximidamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-1 |
| Synchrotron site | SSRL |
| Beamline | BL12-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-02-04 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97947 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 52.334, 118.708, 165.454 |
| Unit cell angles | 90.00, 90.19, 90.00 |
Refinement procedure
| Resolution | 39.254 - 2.000 |
| R-factor | 0.187 |
| Rwork | 0.185 |
| R-free | 0.23010 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.017 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.570 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.331 | 1.552 |
| Rmeas | 0.357 | 1.840 |
| Rpim | 0.133 | 0.976 |
| Total number of observations | 845972 | |
| Number of reflections | 135394 | 6632 |
| <I/σ(I)> | 5.4 | |
| Completeness [%] | 99.4 | 98.7 |
| Redundancy | 6.2 | 3.5 |
| CC(1/2) | 0.988 | 0.488 |
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 |
