5KNJ
Pseudokinase Domain of MLKL bound to Compound 1.
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 | 2015-12-07 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 54.488, 90.879, 115.618 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 71.450 - 2.880 |
| R-factor | 0.1955 |
| Rwork | 0.193 |
| R-free | 0.25550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4mwi |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.686 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.290 | 49.290 | 3.040 |
| High resolution limit [Å] | 2.880 | 9.110 | 2.880 |
| Rmerge | 0.197 | 0.076 | 0.868 |
| Rmeas | 0.213 | 0.084 | 0.936 |
| Rpim | 0.079 | 0.033 | 0.348 |
| Total number of observations | 98117 | 3025 | 13909 |
| Number of reflections | 13598 | ||
| <I/σ(I)> | 8.9 | 19.6 | 2.5 |
| Completeness [%] | 100.0 | 99.6 | 100 |
| Redundancy | 7.2 | 6.2 | 7.1 |
| CC(1/2) | 0.990 | 0.994 | 0.821 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | 0.1M Na Citrate and 15% PEG3350 |
