5Y49
A moderator XD22 binding to bile acid receptor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 293.15 |
Detector technology | CCD |
Collection date | 2016-12-25 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0050 |
Spacegroup name | P 1 2 1 |
Unit cell lengths | 73.805, 34.853, 117.305 |
Unit cell angles | 90.00, 98.21, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.400 |
R-factor | 0.2137 |
Rwork | 0.212 |
R-free | 0.25280 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3dct |
RMSD bond length | 0.016 |
RMSD bond angle | 1.818 |
Data scaling software | HKL-2000 |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.440 |
High resolution limit [Å] | 2.400 | 6.510 | 2.400 |
Rmerge | 0.086 | 0.032 | 0.858 |
Rmeas | 0.096 | 0.036 | 0.954 |
Rpim | 0.041 | 0.016 | 0.409 |
Total number of observations | 120070 | ||
Number of reflections | 23701 | 1272 | 1168 |
<I/σ(I)> | 7.9 | ||
Completeness [%] | 99.8 | 98.7 | 100 |
Redundancy | 5.1 | 4.8 | 5.1 |
CC(1/2) | 0.998 | 0.709 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 0.1M Magnesium sulfate, 12% w/v polyethylene glycol 8000 |