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 |