5VV1
Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((3-(4-Methoxypyridin-3-yl)propyl)amino)methyl)quinolin-2-amine
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 | 2015-01-25 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.160, 122.070, 164.710 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 57.232 - 1.950 |
R-factor | 0.1965 |
Rwork | 0.194 |
R-free | 0.23970 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4uh5 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.144 |
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] | 60.000 | 2.010 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.172 | 4.151 |
Rpim | 0.092 | 2.237 |
Number of reflections | 76760 | 4368 |
<I/σ(I)> | 8.4 | 0.6 |
Completeness [%] | 98.9 | 96.9 |
Redundancy | 8.2 | 7.9 |
CC(1/2) | 0.997 | 0.283 |
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 |