6AV1
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3-(Dimethylamino)propyl)-5-fluorophenethyl)-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 | 2015-09-27 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.460, 121.220, 164.150 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 67.962 - 2.450 |
R-factor | 0.2021 |
Rwork | 0.199 |
R-free | 0.26700 |
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] | 68.000 | 2.600 |
High resolution limit [Å] | 2.450 | 2.450 |
Rmerge | 0.230 | 1.998 |
Rpim | 0.112 | 0.956 |
Number of reflections | 39460 | 4364 |
<I/σ(I)> | 4.1 | 0.7 |
Completeness [%] | 100.0 | 100 |
Redundancy | 5 | 5.2 |
CC(1/2) | 0.990 | 0.475 |
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 |