6PO5
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclobutylmethoxy)phenyl)-4-methylquinolin-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 | 2018-03-29 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.239, 123.730, 165.169 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.580 - 1.820 |
R-factor | 0.1911 |
Rwork | 0.189 |
R-free | 0.22770 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4uh5 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.080 |
Data reduction software | XDS |
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 | 1.870 |
High resolution limit [Å] | 1.820 | 1.820 |
Rmerge | 0.097 | 2.194 |
Rpim | 0.046 | 1.026 |
Number of reflections | 96594 | 4703 |
<I/σ(I)> | 7.8 | 0.7 |
Completeness [%] | 99.7 | 100 |
Redundancy | 5.3 | 5.5 |
CC(1/2) | 0.996 | 0.412 |
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 |