5R9T
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13477a in complex with MAP kinase p38-alpha
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-02-12 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.520, 84.700, 125.810 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.582 - 1.800 |
R-factor | 0.1925 |
Rwork | 0.191 |
R-free | 0.22170 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6so1 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.17) |
Phasing software | REFMAC |
Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 37.580 | 37.580 | 1.850 |
High resolution limit [Å] | 1.800 | 8.050 | 1.800 |
Rmerge | 0.072 | 0.030 | 0.979 |
Rmeas | 0.079 | 0.033 | 1.109 |
Rpim | 0.032 | 0.014 | 0.508 |
Total number of observations | 251506 | 3659 | 14167 |
Number of reflections | 44794 | ||
<I/σ(I)> | 13.4 | 40.9 | 1.5 |
Completeness [%] | 97.8 | 98.7 | 95.8 |
Redundancy | 5.6 | 6.1 | 4.4 |
CC(1/2) | 0.998 | 0.999 | 0.502 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.9 | 291 | 27.5% PEG3350, 0.1 M Bis-Tris propane, pH 6.9, 50 mM ammonium sulfate, 0.2 M 1:1 magnesium chloride:magnesium sulfate, 10% glycerol |