7TS3
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl)-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 | 2021-12-07 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 52.009, 163.977, 117.315 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.589 - 2.099 |
R-factor | 0.2039 |
Rwork | 0.201 |
R-free | 0.25330 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4uh5 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.152 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.7) |
Phasing software | REFMAC |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.589 | 49.580 | 2.140 |
High resolution limit [Å] | 2.099 | 11.500 | 2.100 |
Rmerge | 0.253 | 0.034 | 2.841 |
Rmeas | 0.290 | 0.040 | 3.295 |
Rpim | 0.140 | 0.020 | 1.645 |
Total number of observations | 3021 | 21112 | |
Number of reflections | 114281 | 728 | 5557 |
<I/σ(I)> | 5.2 | 17.8 | 0.6 |
Completeness [%] | 99.9 | 99.2 | 98.9 |
Redundancy | 4.2 | 4.1 | 3.8 |
CC(1/2) | 0.983 | 0.989 | 0.279 |
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 |