3B3O
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 | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-02-16 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.991 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.210, 111.530, 164.840 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.770 - 2.050 |
| R-factor | 0.213 |
| Rwork | 0.213 |
| R-free | 0.25300 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.400 |
| 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 | 2.090 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.052 | 0.428 |
| Number of reflections | 60556 | |
| <I/σ(I)> | 10.7 | 1.9 |
| Completeness [%] | 97.8 | 96.1 |
| Redundancy | 3.6 | 2.9 |
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 |
