3NLX
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-fluorophenyl)ethylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL11-1 |
Synchrotron site | SSRL |
Beamline | BL11-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-05-30 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.301, 111.494, 164.413 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.160 - 1.870 |
R-factor | 0.17957 |
Rwork | 0.178 |
R-free | 0.20922 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.390 |
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 | 1.900 |
High resolution limit [Å] | 1.870 | 1.870 |
Rmerge | 0.053 | 0.359 |
Number of reflections | 79054 | |
<I/σ(I)> | 13.5 | 3.9 |
Completeness [%] | 98.2 | |
Redundancy | 4.1 | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 277 | PEG 3350, MES, ammonium acetate, SDS, GSH, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 277K |