4UPN
Structure of rat neuronal nitric oxide synthase heme domain in complex with N,N''-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.1 |
| Synchrotron site | ALS |
| Beamline | 8.2.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-09-15 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.072, 111.271, 165.096 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.380 - 2.090 |
| R-factor | 0.201 |
| Rwork | 0.199 |
| R-free | 0.24476 |
| Structure solution method | OTHER |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.966 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.140 |
| High resolution limit [Å] | 2.090 | 2.090 |
| Rmerge | 0.060 | 0.370 |
| Number of reflections | 56296 | |
| <I/σ(I)> | 22.7 | 1.6 |
| Completeness [%] | 97.9 | 90.5 |
| Redundancy | 3.4 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.8 | 20-22% PEG3350 0.1M MES, PH5.8 140-200 MM AMMONIUM ACETATE 10% ETHYLENE GLYCOL 5 MM GSH 30UM SDS |
