5R8B
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z2027049478 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 | 54.490, 54.490, 75.510 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.340 - 1.490 |
| R-factor | 0.1991 |
| Rwork | 0.198 |
| R-free | 0.22590 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2nvh |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.694 |
| 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] | 37.760 | 37.760 | 1.530 |
| High resolution limit [Å] | 1.490 | 6.660 | 1.490 |
| Rmerge | 0.039 | 0.029 | 1.472 |
| Rmeas | 0.042 | 0.032 | 1.598 |
| Rpim | 0.016 | 0.013 | 0.618 |
| Total number of observations | 237162 | 2661 | 17652 |
| Number of reflections | 36052 | ||
| <I/σ(I)> | 19.3 | 50.4 | 1.2 |
| Completeness [%] | 100.0 | 99 | 100 |
| Redundancy | 6.6 | 6.3 | 6.6 |
| CC(1/2) | 0.999 | 0.998 | 0.496 |
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 |
