5UNW
Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-((methylamino)methyl)benzonitrile
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-06-03 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.461, 111.236, 163.336 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.907 - 2.044 |
R-factor | 0.2055 |
Rwork | 0.203 |
R-free | 0.25320 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.143 |
Data reduction software | XDS (Oct 15, 2015) |
Data scaling software | Aimless (0.5.25) |
Phasing software | REFMAC (5.8.0049) |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.000 | 2.120 |
High resolution limit [Å] | 2.040 | 2.040 |
Rmerge | 0.148 | 3.588 |
Number of reflections | 60133 | |
<I/σ(I)> | 8.3 | 0.5 |
Completeness [%] | 99.5 | 94.1 |
Redundancy | 5.9 | 5.7 |
CC(1/2) | 0.997 | 0.528 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING 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 |