5KO1
Pseudokinase Domain of MLKL bound to Compound 4.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2015-07-22 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.98 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 71.400, 74.880, 127.070 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 63.530 - 2.160 |
| R-factor | 0.1896 |
| Rwork | 0.188 |
| R-free | 0.22630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4wmi |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.863 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 63.530 | 63.530 | 2.230 |
| High resolution limit [Å] | 2.160 | 8.910 | 2.160 |
| Rmerge | 0.143 | 0.063 | 0.733 |
| Rmeas | 0.155 | 0.069 | 0.791 |
| Rpim | 0.058 | 0.029 | 0.294 |
| Total number of observations | 131173 | 1747 | 11173 |
| Number of reflections | 18649 | ||
| <I/σ(I)> | 10 | 21.6 | 2.7 |
| Completeness [%] | 100.0 | 97.6 | 100 |
| Redundancy | 7 | 5.8 | 7.1 |
| CC(1/2) | 0.994 | 0.992 | 0.676 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | 0.1M BisTRIS pH 6.5 20% PEG3350 |
