3N2R
Structure of neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R/3S,4S)-4-(3-Phenoxyphenoxy)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 | 2008-07-27 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.976 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.277, 111.563, 164.848 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.360 - 1.900 |
R-factor | 0.18397 |
Rwork | 0.182 |
R-free | 0.21513 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.350 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | REFMAC |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.930 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.075 | 0.572 |
Number of reflections | 75896 | |
<I/σ(I)> | 24.2 | 2 |
Completeness [%] | 99.3 | 99.7 |
Redundancy | 4 | 4 |
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 |