5FVW
Structure of human nNOS R354A G357D mutant heme domain in complex with 4-methyl-6-(2-(5-(3-(methylamino)propyl)pyridin-3-yl)ethyl) pyridin-2-amine
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 | 2015-09-27 |
Detector | ADSC QUANTUM 315 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.590, 121.910, 164.060 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.080 - 2.200 |
R-factor | 0.1969 |
Rwork | 0.194 |
R-free | 0.24940 |
Structure solution method | OTHER |
Starting model (for MR) | NONE |
RMSD bond length | 0.007 |
RMSD bond angle | 1.160 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.300 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.230 | 1.500 |
Number of reflections | 51285 | |
<I/σ(I)> | 6.8 | 1 |
Completeness [%] | 95.8 | 98.2 |
Redundancy | 5.6 | 5.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 5.8 | 8-9% PEG3350 40 MM CITRIC ACID 60 MM BISTRISPROPANE 10% GLYCEROL 5 MM TCEP, pH 5.8 |