6V9S
Structure-based development of subtype-selective orexin 1 receptor antagonists
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-D |
Synchrotron site | APS |
Beamline | 23-ID-D |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-11-29 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.033 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 64.661, 66.341, 182.461 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 3.560 |
High resolution limit [Å] | 3.500 | 9.480 | 3.500 |
Rmerge | 0.197 | 0.034 | 1.235 |
Rmeas | 0.237 | 0.041 | 1.498 |
Rpim | 0.129 | 0.022 | 0.827 |
Total number of observations | 24855 | ||
Number of reflections | 9356 | 470 | 490 |
<I/σ(I)> | 4 | ||
Completeness [%] | 89.2 | 77.8 | 94.4 |
Redundancy | 2.7 | 2.6 | 2.6 |
CC(1/2) | 0.995 | 0.286 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | LIPIDIC CUBIC PHASE | 293 | 100mM Sodium Citrate pH 5.3, 31% PEG 400, 200 mM Ammonium Formate |