5VV3
Structure of human neuronal nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)benzonitrile
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 | 2015-04-04 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.087 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.322, 123.501, 165.197 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 82.599 - 2.180 |
R-factor | 0.1828 |
Rwork | 0.180 |
R-free | 0.22930 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4uh5 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.138 |
Data reduction software | iMOSFLM (7.1.0) |
Data scaling software | Aimless (0.3.11) |
Phasing software | REFMAC (5.8.0049) |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 83.000 | 2.280 |
High resolution limit [Å] | 2.180 | 2.180 |
Rmerge | 0.109 | 1.482 |
Rpim | 0.080 | 1.114 |
Number of reflections | 56821 | 4586 |
<I/σ(I)> | 8.5 | 0.9 |
Completeness [%] | 100.0 | 100 |
Redundancy | 5.1 | 5.2 |
CC(1/2) | 0.997 | 0.455 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 277 | 8% PEG3350 35mM citric acid 65mM Bis-Tris-Propane 10% glycerol 5mM TCEP |