6PNH
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-isopropoxyphenyl)-4-methylquinolin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-06-18 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 0.9794 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.180, 125.170, 165.040 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.753 - 1.850 |
R-factor | 0.2042 |
Rwork | 0.202 |
R-free | 0.24560 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4uh5 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.892 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | PHENIX ((1.11.1-2575_1496: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.000 | 1.900 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.113 | 1.411 |
Rpim | 0.088 | 1.097 |
Number of reflections | 92297 | 4557 |
<I/σ(I)> | 4.9 | 0.4 |
Completeness [%] | 99.1 | 99.7 |
Redundancy | 4.6 | 4.8 |
CC(1/2) | 0.982 | 0.453 |
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 |