6DK0
Human sigma-1 receptor bound to NE-100
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 80 |
Detector technology | PIXEL |
Collection date | 2017-06-08 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.033 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 85.556, 126.062, 109.702 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.176 - 2.900 |
R-factor | 0.2516 |
Rwork | 0.251 |
R-free | 0.27330 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5hk1 |
RMSD bond length | 0.002 |
RMSD bond angle | 0.463 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.13_2998)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 3.000 |
High resolution limit [Å] | 2.900 | 2.900 |
Number of reflections | 25810 | |
<I/σ(I)> | 5.6 | 0.5 |
Completeness [%] | 95.3 | 96.8 |
Redundancy | 7.2 | |
CC(1/2) | 0.989 | 0.240 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | LIPIDIC CUBIC PHASE | 293 | Protein was reconstituted in cubic phase by mixing with a 1:1.5 (w:w) protein:lipid ratio. Lipid used was a 10:1 (w:w) mix of monoolein with cholesterol. Crystals were grown in 400-500 mM lithium sulfate, 30-40% PEG 300, 1% hexanediol, 0.1 M MES pH 5.8-6.0 |