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 |