5VUP
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(((3-(5-Fluoropyridin-3-yl)propyl)amino)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 | 2015-05-31 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 1.18 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.906, 110.669, 164.524 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.952 - 1.940 |
R-factor | 0.19 |
Rwork | 0.188 |
R-free | 0.22930 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.157 |
Data reduction software | XDS (March 1, 2015) |
Data scaling software | Aimless (0.5.8) |
Phasing software | REFMAC (5.8.0049) |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.010 |
High resolution limit [Å] | 1.940 | 1.940 |
Rmerge | 0.130 | 2.788 |
Rpim | 0.066 | 1.498 |
Number of reflections | 70280 | |
<I/σ(I)> | 13.6 | 0.9 |
Completeness [%] | 98.9 | 94.1 |
Redundancy | 9 | 8.3 |
CC(1/2) | 0.998 | 0.360 |
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 |