4U45
MAP4K4 in complex with inhibitor (compound 25)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-03-12 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 79.915, 89.018, 91.396 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 63.770 - 2.580 |
R-factor | 0.1972 |
Rwork | 0.195 |
R-free | 0.24410 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.009 |
RMSD bond angle | 1.070 |
Data reduction software | XDS (0.1.27) |
Data scaling software | Aimless |
Refinement software | BUSTER (2.11.4) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 91.400 | 91.400 | 2.870 |
High resolution limit [Å] | 2.570 | 5.750 | 2.570 |
Rmerge | 0.058 | 0.021 | 0.452 |
Rpim | 0.025 | 0.009 | 0.194 |
Total number of observations | 129087 | 11310 | 36793 |
Number of reflections | 21377 | ||
<I/σ(I)> | 24.9 | 60.5 | 4.6 |
Completeness [%] | 99.9 | 99.4 | 100 |
Redundancy | 6 | 5.5 | 6.2 |
CC(1/2) | 0.999 | 1.000 | 0.933 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.3 | 292 | 0.2 M potassium citrate, pH 8.3, 20% PEG 3350 |