3B3N
Structure of neuronal NOS heme domain in complex with a inhibitor (+-)-N1-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-yl}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 | 2004-02-13 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.050, 110.690, 164.840 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.640 - 1.980 |
R-factor | 0.23 |
Rwork | 0.230 |
R-free | 0.27000 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.009 |
RMSD bond angle | 1.500 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS (1.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.010 |
High resolution limit [Å] | 1.980 | 1.980 |
Rmerge | 0.057 | 0.465 |
Number of reflections | 66430 | |
<I/σ(I)> | 11.7 | 1.9 |
Completeness [%] | 98.7 | 90.1 |
Redundancy | 3.7 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 278 | PEG3350, MES, ammonium acetate, GSH, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 278K |