5VUS
Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)-2-chlorobenzonitrile
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 | 2015-12-14 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 1.18 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.690, 110.980, 165.190 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 55.490 - 1.950 |
R-factor | 0.1942 |
Rwork | 0.192 |
R-free | 0.24500 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.106 |
Data reduction software | iMOSFLM (0.7.1) |
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] | 56.000 | 2.020 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.112 | 2.031 |
Rpim | 0.096 | 1.711 |
Number of reflections | 69476 | |
<I/σ(I)> | 5.7 | 0.7 |
Completeness [%] | 99.1 | 96.7 |
Redundancy | 3.9 | 3.8 |
CC(1/2) | 0.995 | 0.479 |
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 |