5ADF
Structure of human nNOS R354A G357D mutant heme domain in complex with 7-(((3-((Dimethylamino)methyl)phenyl)amino)methyl)quinolin-2- amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL14-1 |
Synchrotron site | SSRL |
Beamline | BL14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-12-16 |
Detector | MARRESEARCH MAR324 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.370, 122.170, 164.700 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.076 - 1.966 |
R-factor | 0.184 |
Rwork | 0.182 |
R-free | 0.22470 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.145 |
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 | 2.030 |
High resolution limit [Å] | 1.970 | 1.970 |
Rmerge | 0.090 | 1.270 |
Number of reflections | 75883 | |
<I/σ(I)> | 9.8 | 0.9 |
Completeness [%] | 99.7 | 99.6 |
Redundancy | 4.8 | 4.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.2 | 8-9% PED3350 40MM CITRIC ACID 60MM BISTRISPROPANE 10% GLYCEROL 5MM TCEP, pH 6.2 |