5ADB
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-((4-Chloro-3-((methylamino)methyl)phenoxy)methyl) quinolin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL14-1 |
Synchrotron site | SSRL |
Beamline | BL14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-12-17 |
Detector | MARMOSAIC 325 mm CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.650, 111.010, 165.110 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.081 - 2.050 |
R-factor | 0.196 |
Rwork | 0.193 |
R-free | 0.25490 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.231 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.130 |
High resolution limit [Å] | 2.050 | 2.050 |
Rmerge | 0.130 | 1.500 |
Number of reflections | 60428 | |
<I/σ(I)> | 8 | 0.5 |
Completeness [%] | 99.7 | 97.4 |
Redundancy | 4.1 | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 5.8 | 20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30UM SDS 5 MM GSH, pH 5.8 |