3B3P
Structure of neuronal nos heme domain in complex with a inhibitor (+-)-n1-{cis-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-n2-(4'-chlorobenzyl)ethane-1,2-diamine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-1 |
Synchrotron site | SSRL |
Beamline | BL9-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-03-23 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.580, 110.250, 164.390 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.860 - 2.450 |
R-factor | 0.209 |
Rwork | 0.209 |
R-free | 0.26500 |
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 | 2.490 |
High resolution limit [Å] | 2.450 | 2.450 |
Rmerge | 0.101 | 0.592 |
Number of reflections | 35031 | |
<I/σ(I)> | 6.3 | 1.7 |
Completeness [%] | 98.7 | 99.4 |
Redundancy | 3.7 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 280 | PEG3350, MES, ammonium acetate, GSH, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 280K |