5R9M
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13418a 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 | 2015-12-11 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.989, 85.920, 126.719 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.251 - 1.809 |
R-factor | 0.1836 |
Rwork | 0.183 |
R-free | 0.19930 |
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] | 29.250 | 29.250 | 1.860 |
High resolution limit [Å] | 1.810 | 8.090 | 1.810 |
Rmerge | 0.046 | 0.020 | 0.736 |
Rmeas | 0.050 | 0.022 | 0.802 |
Rpim | 0.020 | 0.009 | 0.314 |
Total number of observations | 303873 | 3590 | 20510 |
Number of reflections | 46519 | ||
<I/σ(I)> | 22.7 | 70 | 2.3 |
Completeness [%] | 99.5 | 97.6 | 95.8 |
Redundancy | 6.5 | 6 | 6.3 |
CC(1/2) | 1.000 | 1.000 | 0.779 |
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 |