5VV2
Structure of human 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 | ALS BEAMLINE 8.2.2 |
Synchrotron site | ALS |
Beamline | 8.2.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-09-12 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.360, 122.080, 165.030 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 68.364 - 2.000 |
R-factor | 0.1936 |
Rwork | 0.192 |
R-free | 0.23500 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4uh5 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.134 |
Data reduction software | iMOSFLM (0.7.1) |
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] | 69.000 | 2.070 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.140 | 1.991 |
Rpim | 0.107 | 1.520 |
Number of reflections | 72495 | 4385 |
<I/σ(I)> | 6.8 | 0.7 |
Completeness [%] | 100.0 | 100 |
Redundancy | 4.9 | 5 |
CC(1/2) | 0.995 | 0.407 |
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 |