6NGE
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(2,3-difluoro-5-(3-(methylamino)prop-1-yn-1-yl)phenethyl)-4-methylpyridin-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 | 2017-11-04 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.340, 121.045, 164.425 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 68.009 - 2.102 |
R-factor | 0.1739 |
Rwork | 0.172 |
R-free | 0.21710 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5ad7 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.943 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | PHENIX ((1.11.1-2575_1496: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 69.000 | 2.190 |
High resolution limit [Å] | 2.102 | 2.100 |
Rmerge | 0.254 | 2.639 |
Rpim | 0.083 | 1.112 |
Number of reflections | 61687 | 4378 |
<I/σ(I)> | 7.2 | 0.7 |
Completeness [%] | 99.7 | 96.4 |
Redundancy | 10.5 | 6.6 |
CC(1/2) | 0.991 | 0.449 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 277 | 8% PEG3350, 35 mM citric acid, 65 mM Bis-Tris propane, 10% glycerol, 5 mM TCEP |