4K5F
Structure of neuronal nitric oxide synthase heme domain in complex with (S)-1,3-bis((2-amino-4-methylpyridin-6-yl)-methoxy)-butan-4-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-04-01 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.127 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.588, 110.742, 164.353 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 92.190 - 2.200 |
| R-factor | 0.19445 |
| Rwork | 0.192 |
| R-free | 0.24771 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1om4 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 2.091 |
| 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] | 92.190 | 2.240 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.086 | 0.755 |
| Number of reflections | 48263 | |
| <I/σ(I)> | 23.6 | 2.1 |
| Completeness [%] | 99.3 | 99.7 |
| Redundancy | 4.5 | 4.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 277 | 20-22% PEG3350, 0.1 M MES, 0.14-0.20 M ammonium acetate, 10% ethylene glycol, 5 mM GSH, 30 uM SDS, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
