5UNZ
Structure of rat neuronal nitric oxide synthase heme domain in complex with (R)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.2 |
Synchrotron site | ALS |
Beamline | 8.2.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-08-14 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.870, 111.550, 165.230 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 66.390 - 1.950 |
R-factor | 0.1947 |
Rwork | 0.192 |
R-free | 0.23830 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.080 |
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] | 67.000 | 2.020 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.077 | 1.334 |
Number of reflections | 70606 | 4536 |
<I/σ(I)> | 9.3 | 0.7 |
Completeness [%] | 99.7 | 100 |
Redundancy | 4 | 4 |
CC(1/2) | 0.998 | 0.422 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 277 | 20-24% PEG3350, 0.1M MES, 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30UM SDS, 5 MM GSH |