6POV
Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(2-Aminoethyl)phenyl)-4-methylquinolin-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 | 2017-02-19 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 1.1271 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 59.824, 152.959, 108.988 |
Unit cell angles | 90.00, 90.80, 90.00 |
Refinement procedure
Resolution | 39.211 - 2.047 |
R-factor | 0.1979 |
Rwork | 0.195 |
R-free | 0.24730 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4d1p |
RMSD bond length | 0.009 |
RMSD bond angle | 1.012 |
Data reduction software | MOSFLM |
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 | 2.100 |
High resolution limit [Å] | 2.040 | 2.040 |
Rmerge | 0.115 | 2.350 |
Rpim | 0.090 | 1.870 |
Number of reflections | 122848 | 5387 |
<I/σ(I)> | 7.9 | 0.5 |
Completeness [%] | 99.4 | 88.1 |
Redundancy | 4.8 | 4.5 |
CC(1/2) | 0.997 | 0.164 |
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 |