6PNF
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-ethoxyphenyl)-4-methylquinolin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL14-1 |
Synchrotron site | SSRL |
Beamline | BL14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-02-19 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 1.127 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.070, 124.460, 165.300 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.127 - 2.100 |
R-factor | 0.1883 |
Rwork | 0.185 |
R-free | 0.24290 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4uh5 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.119 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.000 | 2.180 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.105 | 1.525 |
Rpim | 0.093 | 1.344 |
Number of reflections | 60754 | 3828 |
<I/σ(I)> | 5.1 | 0.6 |
Completeness [%] | 95.7 | 86.6 |
Redundancy | 3.8 | 3.7 |
CC(1/2) | 0.994 | 0.500 |
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 |