7W2F
An open-like conformation of the sigma-1 receptor from Xenopus laevis complexed with PRE084 by co-crystallization
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-09-19 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97915 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 135.345, 161.041, 202.210 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.357 - 3.100 |
| R-factor | 0.2574 |
| Rwork | 0.256 |
| R-free | 0.28780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5hk1 |
| Data reduction software | XDS (BUILT 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] | 47.357 | 47.357 | 3.153 |
| High resolution limit [Å] | 3.100 | 8.399 | 3.100 |
| Rmerge | 0.135 | 0.041 | 0.931 |
| Rmeas | 0.151 | 0.046 | 1.033 |
| Rpim | 0.065 | 0.021 | 0.441 |
| Total number of observations | 418467 | 19771 | 21462 |
| Number of reflections | 80396 | 4207 | 3993 |
| <I/σ(I)> | 8.1 | 22.6 | 1.6 |
| Completeness [%] | 99.5 | 97.9 | 99.8 |
| Redundancy | 5.2 | 4.7 | 5.4 |
| CC(1/2) | 0.998 | 0.999 | 0.794 |
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 |
