7XQE
Crystal Structure of human RORgamma (C455E) LBD in complex with compound XY039
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 77 |
| Detector technology | PIXEL |
| Collection date | 2017-04-01 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97776 |
| Spacegroup name | I 41 2 2 |
| Unit cell lengths | 83.470, 83.470, 317.319 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.570 |
| R-factor | 0.2293 |
| Rwork | 0.227 |
| R-free | 0.27690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3b0w |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.299 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 80.720 | 80.720 | 2.680 |
| High resolution limit [Å] | 2.570 | 8.900 | 2.570 |
| Rmerge | 0.083 | 0.040 | 0.890 |
| Rmeas | 0.088 | 0.043 | 0.948 |
| Rpim | 0.031 | 0.016 | 0.323 |
| Total number of observations | 151130 | 3698 | 18867 |
| Number of reflections | 18505 | 535 | 2222 |
| <I/σ(I)> | 14.5 | 33.6 | 2.5 |
| Completeness [%] | 100.0 | 99.9 | 99.9 |
| Redundancy | 8.2 | 6.9 | 8.5 |
| CC(1/2) | 0.998 | 0.998 | 0.811 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | 0.3M Tris pH 8.5, 16% v/v Ethanol, 4% w/v Polyethylene glycol 3350 |
