7TSL
Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-(4-methylpiperazin-1-yl)propyl)pyridin-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 | 60.277, 153.650, 109.077 |
| Unit cell angles | 90.00, 90.60, 90.00 |
Refinement procedure
| Resolution | 36.675 - 1.900 |
| R-factor | 0.2061 |
| Rwork | 0.204 |
| R-free | 0.25380 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5uo8 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.978 |
| 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] | 39.030 | 39.030 | 1.930 |
| High resolution limit [Å] | 1.900 | 10.410 | 1.900 |
| Rmerge | 0.121 | 0.055 | 2.297 |
| Rmeas | 0.136 | 0.062 | 2.579 |
| Rpim | 0.060 | 0.027 | 1.154 |
| Total number of observations | 709558 | 4734 | 32909 |
| Number of reflections | 148370 | 960 | 7109 |
| <I/σ(I)> | 5.5 | 15 | 0.7 |
| Completeness [%] | 95.5 | 98 | 92.7 |
| Redundancy | 4.8 | 4.9 | 4.6 |
| CC(1/2) | 0.996 | 0.996 | 0.421 |
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 |
