5VV0
Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((3-(4-Methylpyridin-3-yl)propyl)amino)methyl)quinolin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.1 |
Synchrotron site | ALS |
Beamline | 8.2.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-01-11 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.490, 122.350, 164.960 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.154 - 1.800 |
R-factor | 0.1796 |
Rwork | 0.178 |
R-free | 0.21130 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4uh5 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.139 |
Data reduction software | iMOSFLM |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 52.000 | 1.850 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.080 | 1.892 |
Rpim | 0.058 | 1.385 |
Number of reflections | 98696 | 4822 |
<I/σ(I)> | 9.3 | 0.7 |
Completeness [%] | 99.6 | 99.9 |
Redundancy | 4.7 | 4.6 |
CC(1/2) | 0.998 | 0.453 |
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 |