5R8H
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z111716368 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 | 54.610, 54.610, 75.470 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.640 - 1.500 |
| R-factor | 0.1918 |
| Rwork | 0.190 |
| R-free | 0.22280 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2nvh |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.654 |
| 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] | 38.620 | 38.620 | 1.540 |
| High resolution limit [Å] | 1.500 | 6.710 | 1.500 |
| Rmerge | 0.042 | 0.027 | 1.718 |
| Rmeas | 0.045 | 0.029 | 1.864 |
| Rpim | 0.018 | 0.011 | 0.719 |
| Total number of observations | 234675 | 2660 | 17255 |
| Number of reflections | 35465 | ||
| <I/σ(I)> | 18.3 | 50.6 | 1.1 |
| Completeness [%] | 100.0 | 99.3 | 99.9 |
| Redundancy | 6.6 | 6.3 | 6.6 |
| CC(1/2) | 0.999 | 0.999 | 0.403 |
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 |
