5UNU
Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile
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 | 2015-07-08 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.880, 111.540, 164.299 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.472 - 2.050 |
R-factor | 0.2002 |
Rwork | 0.198 |
R-free | 0.24830 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.142 |
Data reduction software | iMOSFLM (7.1.3) |
Data scaling software | Aimless (0.5.8) |
Phasing software | REFMAC (5.8.0049) |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.080 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.144 | 2.241 |
Number of reflections | 65427 | |
<I/σ(I)> | 6.4 | 0.6 |
Completeness [%] | 100.0 | 100 |
Redundancy | 5.1 | 5.1 |
CC(1/2) | 0.996 | 0.453 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 277 | 20-24% PEG3350, 0.1 M MES, 0.14-0.20 M ammonium acetate, 10% ethylene glycol, 30 uM SDS, 5 mM GSH |