5UO8
Structure of human endothelial nitric oxide synthase heme domain in complex with 3-[(2-aminoquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile
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 | 2016-01-30 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 59.370, 152.740, 108.511 |
Unit cell angles | 90.00, 90.74, 90.00 |
Refinement procedure
Resolution | 49.535 - 2.180 |
R-factor | 0.2096 |
Rwork | 0.206 |
R-free | 0.27210 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4d1p |
RMSD bond length | 0.009 |
RMSD bond angle | 1.182 |
Data reduction software | iMOSFLM |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.000 | 2.240 |
High resolution limit [Å] | 2.180 | 2.180 |
Rmerge | 0.154 | 1.975 |
Rpim | 0.154 | 1.969 |
Number of reflections | 90391 | |
<I/σ(I)> | 20.8 | 1.2 |
Completeness [%] | 90.4 | 91.8 |
Redundancy | 2.8 | 2.8 |
CC(1/2) | 0.986 | 0.368 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 12-15% PEG3350, 0.1 M Bis-Tris, 0.2-0.3 M magnesium acetate, 0.1 M gadolinium chloride, 10% glycerol, 5 mM TCEP |