4UPO
Structure of rat neuronal nitric oxide synthase heme domain in complex with N-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)oxy]methyl}pyrrolidin-3-yl]oxy}methyl)phenyl]thiophene-2-carboximidamide
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 | 2012-12-08 |
Detector | ADSC QUANTUM 315r |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.157, 110.973, 164.735 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.030 - 1.950 |
R-factor | 0.18603 |
Rwork | 0.184 |
R-free | 0.22410 |
Structure solution method | OTHER |
Starting model (for MR) | NONE |
RMSD bond length | 0.012 |
RMSD bond angle | 1.552 |
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 | 1.980 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.060 | 0.540 |
Number of reflections | 68424 | |
<I/σ(I)> | 25.8 | 2.2 |
Completeness [%] | 96.6 | 96 |
Redundancy | 3.4 | 3.2 |
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 |