4JSH
Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-methyl-6-((3-(piperidin-4-ylmethoxy)phenoxy)methyl)pyridin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-07-08 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.729, 111.565, 164.331 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.780 - 2.350 |
R-factor | 0.19567 |
Rwork | 0.193 |
R-free | 0.25293 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.516 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | REFMAC |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.390 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmerge | 0.076 | 0.775 |
Number of reflections | 40870 | |
<I/σ(I)> | 18.9 | 1.8 |
Completeness [%] | 99.0 | 99.9 |
Redundancy | 3.7 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 277 | 20-24% PEG3350, 0.1 M MES, 100 mM ammonium acetate, 10% ethylene glycol, 5 mM GSH, 30 uM SDS, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 277K |