6PN4
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclopropylmethoxy)phenyl)-4-methylquinolin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-09-15 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9774 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.755, 111.650, 164.139 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 92.317 - 1.898 |
R-factor | 0.2179 |
Rwork | 0.216 |
R-free | 0.26170 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.941 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | PHENIX ((1.11.1-2575_1496: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 93.000 | 1.960 |
High resolution limit [Å] | 1.898 | 1.898 |
Rmerge | 0.242 | 2.225 |
Rpim | 0.089 | 0.828 |
Number of reflections | 76100 | 4243 |
<I/σ(I)> | 10.1 | 1.3 |
Completeness [%] | 99.7 | 99.7 |
Redundancy | 8.3 | 8 |
CC(1/2) | 0.987 | 0.660 |
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 |