5R85
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1262246195 in complex with INTERLEUKIN-1 BETA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-07-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.96871 |
| Spacegroup name | P 43 |
| Unit cell lengths | 54.700, 54.700, 75.240 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.420 - 1.440 |
| R-factor | 0.1936 |
| Rwork | 0.193 |
| R-free | 0.21440 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2nvh |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.886 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 37.620 | 37.620 | 1.480 |
| High resolution limit [Å] | 1.440 | 6.440 | 1.440 |
| Rmerge | 0.044 | 0.035 | 1.630 |
| Rmeas | 0.048 | 0.039 | 1.772 |
| Rpim | 0.019 | 0.016 | 0.691 |
| Total number of observations | 264807 | 2970 | 19179 |
| Number of reflections | 40035 | ||
| <I/σ(I)> | 17.6 | 46.2 | 1 |
| Completeness [%] | 99.9 | 99.1 | 100 |
| Redundancy | 6.6 | 6.3 | 6.5 |
| CC(1/2) | 0.999 | 0.998 | 0.434 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.9 | 291 | 2.8M ammonium sulphate, 0.1M Tris pH7.9 |
