3JWS
Structure of neuronal nitric oxide synthase R349A mutant heme domain complexed with N1-[(3' S,4'S)-4'-((6"-amino-4"-methylpyridin-2"-yl)methyl)pyrrolidin-3'-yl]-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride
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 | CCD |
Collection date | 2006-09-16 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.942, 112.189, 164.474 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.920 - 1.950 |
R-factor | 0.18902 |
Rwork | 0.187 |
R-free | 0.22140 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.012 |
RMSD bond angle | 1.367 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | CNS |
Refinement software | REFMAC (5.5.0089) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.920 | 1.980 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.038 | 0.450 |
Number of reflections | 69282 | |
<I/σ(I)> | 35.5 | 3.1 |
Completeness [%] | 98.0 | 97.6 |
Redundancy | 4.3 | 4.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 278 | PEG3350, MES, ammonium acetate, SDS, GSH, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 278K |