6PNB
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(4-(Aminomethyl)phenyl)-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) | 1.1271 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.360, 123.210, 165.000 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.361 - 2.050 |
R-factor | 0.1877 |
Rwork | 0.185 |
R-free | 0.23260 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4un5 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.082 |
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 | 2.120 |
High resolution limit [Å] | 2.050 | 2.050 |
Rmerge | 0.107 | 1.930 |
Rpim | 0.088 | 1.578 |
Number of reflections | 67899 | 4552 |
<I/σ(I)> | 8 | 0.9 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 4.1 | 4 |
CC(1/2) | 0.997 | 0.348 |
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 |