7UAM
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (6-(3-(4,4-difluoropiperidin-1-yl)propyl)-4-methylpyridin-2-amine)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-02-21 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 52.379, 117.663, 165.318 |
Unit cell angles | 90.00, 90.29, 90.00 |
Refinement procedure
Resolution | 39.129 - 1.837 |
R-factor | 0.1722 |
Rwork | 0.170 |
R-free | 0.20690 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4uh5 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.936 |
Data reduction software | XDS |
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] | 39.220 | 39.220 | 1.870 |
High resolution limit [Å] | 1.837 | 10.060 | 1.837 |
Rmerge | 0.167 | 0.054 | 2.407 |
Rmeas | 0.177 | 0.057 | 2.590 |
Rpim | 0.059 | 0.018 | 0.931 |
Number of reflections | 173226 | 1102 | 7824 |
<I/σ(I)> | 8.9 | 0.8 | |
Completeness [%] | 99.5 | 98.4 | 90.4 |
Redundancy | 9.1 | 9.8 | 7.3 |
CC(1/2) | 0.996 | 0.998 | 0.462 |
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 |