5VUU
Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile
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 | 51.790, 111.070, 164.550 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 52.619 - 1.960 |
R-factor | 0.197 |
Rwork | 0.195 |
R-free | 0.24400 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.254 |
Data reduction software | iMOSFLM (7.2.1) |
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] | 54.000 | 2.030 |
High resolution limit [Å] | 1.960 | 1.960 |
Rmerge | 0.100 | 1.160 |
Rpim | 0.057 | 0.753 |
Number of reflections | 69196 | 4429 |
<I/σ(I)> | 5.8 | 0.8 |
Completeness [%] | 100.0 | 100 |
Redundancy | 4 | 3.1 |
CC(1/2) | 0.997 | 0.650 |
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 |