8FGS
Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(2-(diethylamino)ethyl)-2,3-difluorophenethyl)-4-methylpyridin-2-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-11-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.520, 153.104, 108.745 |
| Unit cell angles | 90.00, 90.70, 90.00 |
Refinement procedure
| Resolution | 38.750 - 1.845 |
| R-factor | 0.1853 |
| Rwork | 0.184 |
| R-free | 0.21760 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5uo8 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.995 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.2.8) |
| Phasing software | REFMAC |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 39.050 | 39.050 | 1.880 |
| High resolution limit [Å] | 1.840 | 10.100 | 1.840 |
| Rmerge | 0.123 | 0.060 | 2.890 |
| Rmeas | 0.130 | 0.063 | 3.081 |
| Rpim | 0.043 | 0.020 | 1.046 |
| Total number of observations | 1521681 | 10180 | 61995 |
| Number of reflections | 165765 | 1036 | 7267 |
| <I/σ(I)> | 9.9 | 38 | 0.9 |
| Completeness [%] | 99.4 | 98.4 | 88.6 |
| Redundancy | 9.2 | 9.8 | 8.5 |
| CC(1/2) | 0.998 | 0.998 | 0.489 |
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 |
