7W2G
An open-like conformation of the sigma-1 receptor from Xenopus laevis complexed with PRE084 by soaking
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-10-25 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9785 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 135.042, 161.019, 201.944 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.671 - 2.851 |
| R-factor | 0.2551 |
| Rwork | 0.254 |
| R-free | 0.28300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5hk1 |
| Data reduction software | XDS (20210323) |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.423 | 48.423 | 2.900 |
| High resolution limit [Å] | 2.851 | 7.729 | 2.851 |
| Rmerge | 0.134 | 0.031 | 1.505 |
| Rmeas | 0.140 | 0.033 | 1.574 |
| Rpim | 0.041 | 0.010 | 0.457 |
| Total number of observations | 1151095 | 54280 | 59251 |
| Number of reflections | 102980 | 5422 | 5102 |
| <I/σ(I)> | 13.3 | 43 | 1.8 |
| Completeness [%] | 99.9 | 99.1 | 100 |
| Redundancy | 11.2 | 10 | 11.6 |
| CC(1/2) | 0.999 | 1.000 | 0.808 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293.15 | 0.1M Na+-HEPES pH 6.5, 28% PEG 300, 0.4mM PRE084 soaking |
