7TSG
Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(dimethylamino)propyl)-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 | 2021-01-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.961, 154.250, 109.205 |
| Unit cell angles | 90.00, 90.46, 90.00 |
Refinement procedure
| Resolution | 39.210 - 1.850 |
| R-factor | 0.2176 |
| Rwork | 0.215 |
| R-free | 0.26190 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5uo8 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.999 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 39.210 | 39.200 | 1.880 |
| High resolution limit [Å] | 1.850 | 10.120 | 1.850 |
| Rmerge | 0.145 | 0.066 | 2.900 |
| Rmeas | 0.163 | 0.073 | 3.280 |
| Rpim | 0.073 | 0.032 | 1.508 |
| Total number of observations | 5186 | 34146 | |
| Number of reflections | 166183 | 1052 | 7756 |
| <I/σ(I)> | 4.3 | 12.1 | 0.3 |
| Completeness [%] | 98.2 | 98.5 | 91.9 |
| Redundancy | 4.7 | 4.9 | 4.4 |
| CC(1/2) | 0.993 | 0.995 | 0.369 |
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 |
