6TCA
Phosphorylated p38 and MAPKAPK2 complex with inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P14 (MX2) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-06-25 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97626 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 279.346, 69.286, 221.107 |
Unit cell angles | 90.00, 123.85, 90.00 |
Refinement procedure
Resolution | 69.556 - 3.700 |
R-factor | 0.2538 |
Rwork | 0.251 |
R-free | 0.29720 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2YO8 2oza |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 69.560 | 69.560 | 3.860 |
High resolution limit [Å] | 3.700 | 12.820 | 3.700 |
Rmerge | 0.135 | 0.038 | 0.843 |
Rmeas | 0.158 | 0.045 | 0.977 |
Rpim | 0.080 | 0.024 | 0.487 |
Total number of observations | 144336 | 3228 | 18144 |
Number of reflections | 37890 | 988 | 4606 |
<I/σ(I)> | 6.4 | 21.8 | 1.5 |
Completeness [%] | 99.4 | 98.1 | 99.6 |
Redundancy | 3.8 | 3.3 | 3.9 |
CC(1/2) | 0.997 | 0.996 | 0.841 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 295 | 100mM HEPES pH 7.3, 3.5% PEG 8000, 1% MPD, 1% DMSO. 1.0 M(NH4)2SO4 in the reservoir |