3NNY
Structure of rat neuronal nitric oxide synthase heme domain complexed with 6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)ethoxy)pyrrolidin-3-yl)methyl)pyridin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-07-26 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.976 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.310, 111.930, 164.570 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.220 - 2.100 |
R-factor | 0.18582 |
Rwork | 0.184 |
R-free | 0.22267 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.294 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.140 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.073 | 0.510 |
Number of reflections | 56829 | |
<I/σ(I)> | 22.1 | 1.7 |
Completeness [%] | 99.2 | 97.5 |
Redundancy | 3.9 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 277 | 20-24% PEG3350, 100mM MES, 100-140mM ammonium acetate, 5mM GSH, 35uM SDS, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 277K |