3JWT
Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with N1-{(3'R,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-09-13 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.850, 112.230, 164.240 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 92.850 - 2.010 |
R-factor | 0.18864 |
Rwork | 0.187 |
R-free | 0.22492 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.420 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | REFMAC (5.5.0089) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 92.850 | 2.040 |
High resolution limit [Å] | 2.010 | 2.010 |
Rmerge | 0.045 | 0.571 |
Number of reflections | 63341 | |
<I/σ(I)> | 12.8 | 2.5 |
Completeness [%] | 97.7 | 97.6 |
Redundancy | 3.5 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 278 | PEG3350, MES, ammonium acetate, SDS, GSH, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 278K |