6B31
Structure of RORgt in complex with a novel inverse agonist 2
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 | 2012-04-12 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.98 |
Spacegroup name | P 61 |
Unit cell lengths | 96.428, 96.428, 130.846 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 50.000 - 3.180 |
R-factor | 0.1649 |
Rwork | 0.161 |
R-free | 0.24530 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.599 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 3.230 |
High resolution limit [Å] | 3.180 | 8.620 | 3.180 |
Rmerge | 0.085 | 0.029 | 0.652 |
Total number of observations | 54865 | ||
Number of reflections | 11664 | 609 | 571 |
<I/σ(I)> | 9 | ||
Completeness [%] | 100.0 | 99.7 | 100 |
Redundancy | 4.7 | 4.6 | 4.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 1.6M Sodium Formate, 3% MPD, and 100 mM HEPES (pH 7.5) |