6PO8
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-((4-(2-Amino-4-methylquinolin-7-yl)-2-(aminomethyl)phenoxy)methyl)benzonitrile
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.2 |
Synchrotron site | ALS |
Beamline | 8.2.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-07-19 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.141, 121.646, 164.858 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.492 - 1.898 |
R-factor | 0.1772 |
Rwork | 0.175 |
R-free | 0.21420 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4uh5 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.947 |
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 | 1.950 |
High resolution limit [Å] | 1.898 | 1.900 |
Rmerge | 0.155 | 1.947 |
Rpim | 0.047 | 0.603 |
Number of reflections | 83692 | 4485 |
<I/σ(I)> | 10.9 | 1.3 |
Completeness [%] | 99.8 | 98.4 |
Redundancy | 11.5 | 11.1 |
CC(1/2) | 0.997 | 0.605 |
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 |