7W3P
Crystal structure of RORgamma in complex with natural inverse agonist
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 | 2019-10-31 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97853 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 61.689, 61.689, 159.466 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 57.530 - 1.770 |
R-factor | 0.195 |
Rwork | 0.193 |
R-free | 0.23420 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3l0l |
RMSD bond length | 0.021 |
RMSD bond angle | 2.316 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 57.530 | 1.800 |
High resolution limit [Å] | 1.770 | 1.770 |
Rmerge | 0.181 | 0.775 |
Rmeas | 0.189 | 0.820 |
Rpim | 0.054 | 0.267 |
Number of reflections | 31033 | 1518 |
<I/σ(I)> | 15.5 | 3.9 |
Completeness [%] | 100.0 | |
Redundancy | 12 | |
CC(1/2) | 0.983 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 0.1M BIS-TRIS pH 5.5, 3.0M Sodium chloride |