5UNT
Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-Methyl-7-[(3-((methylamino)methyl)phenoxy)methyl]quinolin-2-amine
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 | 2015-08-02 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.936, 110.877, 164.907 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.034 - 2.050 |
R-factor | 0.1924 |
Rwork | 0.190 |
R-free | 0.24010 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.112 |
Data reduction software | iMOSFLM |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.000 | 2.130 |
High resolution limit [Å] | 2.050 | 2.050 |
Rmerge | 0.159 | 2.628 |
Rpim | 0.081 | 1.328 |
Number of reflections | 60095 | 4267 |
<I/σ(I)> | 9.2 | 1 |
Completeness [%] | 99.0 | 96.6 |
Redundancy | 5.2 | 5.2 |
CC(1/2) | 0.995 | 0.350 |
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 |