6POT
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-(thiazol-5-ylmethoxy)phenyl)-4-methylquinolin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL14-1 |
Synchrotron site | SSRL |
Beamline | BL14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-07-12 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 1.195 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.370, 122.760, 164.179 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 68.239 - 2.300 |
R-factor | 0.1803 |
Rwork | 0.177 |
R-free | 0.23900 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4uh5 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.036 |
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] | 70.000 | 2.420 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.090 | 1.264 |
Rpim | 0.063 | 0.892 |
Number of reflections | 44912 | 4330 |
<I/σ(I)> | 8.9 | 1.2 |
Completeness [%] | 94.8 | 93.8 |
Redundancy | 5.3 | 5.2 |
CC(1/2) | 0.996 | 0.573 |
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 |