5ETH
RORy in complex with inverse agonist 3.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-08-17 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.98 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 125.559, 56.413, 77.922 |
| Unit cell angles | 90.00, 124.67, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.803 |
| R-factor | 0.2295 |
| Rwork | 0.223 |
| R-free | 0.28420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4zom |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.595 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.880 |
| High resolution limit [Å] | 2.803 | 7.670 | 2.803 |
| Rmerge | 0.104 | 0.022 | 0.479 |
| Rmeas | 0.142 | 0.030 | 0.654 |
| Rpim | 0.095 | 0.021 | 0.442 |
| Total number of observations | 22924 | ||
| Number of reflections | 10930 | ||
| <I/σ(I)> | 7.2 | ||
| Completeness [%] | 98.5 | 95.4 | 98.1 |
| Redundancy | 2.1 | 1.9 | 2.1 |
| CC(1/2) | 0.998 | 0.674 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 298 | 21% PEG3350, 0.2M Ammonium Acetate, 0.1M BisTRIS pH 5.5 |
