3NLO
Structure of neuronal nitric oxide synthase R349A mutant heme domain in complex with 6-{{(3'S,4'R)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-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 | 2007-03-24 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.410, 112.000, 164.300 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.620 - 2.300 |
R-factor | 0.20014 |
Rwork | 0.197 |
R-free | 0.26236 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.018 |
RMSD bond angle | 1.692 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.340 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.070 | 0.594 |
Number of reflections | 42244 | |
<I/σ(I)> | 20.3 | 1.6 |
Completeness [%] | 97.0 | 98.2 |
Redundancy | 3.2 | 3.4 |
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 |