6AV0
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(3-(methylamino)propyl)benzonitrile
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 | 2015-10-25 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.440, 122.061, 164.960 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.134 - 1.996 |
R-factor | 0.18 |
Rwork | 0.178 |
R-free | 0.21800 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4uh5 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.146 |
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] | 51.000 | 2.060 |
High resolution limit [Å] | 1.990 | 1.990 |
Rmerge | 0.148 | 1.761 |
Number of reflections | 72772 | 4199 |
<I/σ(I)> | 5.8 | 0.9 |
Completeness [%] | 99.6 | 93.8 |
Redundancy | 5.3 | 5.1 |
CC(1/2) | 0.989 | 0.619 |
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 |