6POZ
Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-isopropoxyphenyl)-4-methylquinolin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-06-18 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 59.109, 153.259, 109.187 |
Unit cell angles | 90.00, 90.84, 90.00 |
Refinement procedure
Resolution | 48.953 - 2.200 |
R-factor | 0.1943 |
Rwork | 0.191 |
R-free | 0.25080 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4d1p |
RMSD bond length | 0.010 |
RMSD bond angle | 1.104 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.11.1-2575_1496: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.000 | 2.260 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.200 | 4.129 |
Rpim | 0.142 | 2.819 |
Number of reflections | 92566 | 4588 |
<I/σ(I)> | 2.6 | 0.2 |
Completeness [%] | 94.3 | 95.4 |
Redundancy | 6 | 5.8 |
CC(1/2) | 0.993 | 0.261 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP |