6E3E
Structure of RORgt in complex with a novel inverse agonist.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.3 |
Synchrotron site | ALS |
Beamline | 5.0.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-12-19 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.97 |
Spacegroup name | P 61 |
Unit cell lengths | 99.661, 99.661, 125.280 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.000 - 2.470 |
R-factor | 0.1746 |
Rwork | 0.172 |
R-free | 0.21350 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.431 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.510 |
High resolution limit [Å] | 2.470 | 6.700 | 2.470 |
Rmerge | 0.056 | 0.030 | 0.959 |
Total number of observations | 237220 | ||
Number of reflections | 25214 | 1275 | 1239 |
<I/σ(I)> | 16.9 | ||
Completeness [%] | 99.6 | 97.3 | 99.4 |
Redundancy | 9.4 | 8.8 | 9.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 2%MPD, 1.2M NaFormate, 0.1M Hepes 7.5 |