7TSA
Structure of rat neuronal nitric oxide synthase R349A/H692F mutant heme domain in complex with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-10-10 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9845 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 48.545, 114.161, 163.961 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.857 - 2.030 |
R-factor | 0.2371 |
Rwork | 0.234 |
R-free | 0.29730 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.081 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.3) |
Phasing software | REFMAC |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.857 | 46.840 | 2.080 |
High resolution limit [Å] | 2.030 | 9.080 | 2.030 |
Rmerge | 0.141 | 0.042 | 4.729 |
Rmeas | 0.157 | 0.047 | 5.194 |
Rpim | 0.068 | 0.019 | 2.128 |
Total number of observations | 2046 | 12502 | |
Number of reflections | 29446 | 391 | 2158 |
<I/σ(I)> | 5.9 | 28.4 | 0.5 |
Completeness [%] | 98.4 | 98.5 | 98.9 |
Redundancy | 5.5 | 5.2 | 5.8 |
CC(1/2) | 0.996 | 0.998 | 0.344 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 277 | 20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30uM SDS, 5 mM GSH |