6PNC
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.1 |
Synchrotron site | ALS |
Beamline | 8.2.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-10-14 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.280, 123.150, 164.890 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.191 - 2.150 |
R-factor | 0.1752 |
Rwork | 0.173 |
R-free | 0.22510 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4uh5 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.116 |
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 | 2.240 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.130 | 1.581 |
Rpim | 0.118 | 1.448 |
Number of reflections | 57805 | 4237 |
<I/σ(I)> | 5.7 | 1.1 |
Completeness [%] | 98.4 | 93.9 |
Redundancy | 3.6 | 3.4 |
CC(1/2) | 0.988 | 0.498 |
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 |