6PP1
Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclopropylmethoxy)phenyl)-4-methylquinolin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-11-08 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 59.585, 153.030, 108.781 |
Unit cell angles | 90.00, 90.78, 90.00 |
Refinement procedure
Resolution | 49.705 - 1.760 |
R-factor | 0.1819 |
Rwork | 0.180 |
R-free | 0.21170 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4d1p |
RMSD bond length | 0.009 |
RMSD bond angle | 0.989 |
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 | 1.810 |
High resolution limit [Å] | 1.760 | 1.760 |
Rmerge | 0.067 | 2.041 |
Rpim | 0.040 | 1.449 |
Number of reflections | 191106 | 8715 |
<I/σ(I)> | 13.3 | 0.7 |
Completeness [%] | 99.5 | 92.6 |
Redundancy | 7.3 | 5.3 |
CC(1/2) | 0.999 | 0.306 |
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 |