8RYK
IL-1beta in complex with macrocyclic peptide hit
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-07-13 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000040 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.777, 67.394, 80.219 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.410 - 1.800 |
R-factor | 0.211 |
Rwork | 0.209 |
R-free | 0.24800 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.230 |
Data reduction software | XDS (Oct. 15, 2015) |
Data scaling software | XSCALE (Oct. 15, 2015) |
Phasing software | PHASER (2.8.2) |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 51.601 | 51.601 | 1.850 |
High resolution limit [Å] | 1.800 | 8.050 | 1.800 |
Rmerge | 0.102 | 0.025 | 1.740 |
Rmeas | 0.111 | 0.028 | 1.901 |
Number of reflections | 30169 | 396 | 2201 |
<I/σ(I)> | 10.5 | 38.27 | 1.11 |
Completeness [%] | 99.8 | 100 | 99.9 |
Redundancy | 6.5 | 6.2 | |
CC(1/2) | 0.999 | 1.000 | 0.584 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293 | 0.1M citrate pH 5.0, 1.6M ammonium sulfate |