5R97
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13662a 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 | 2016-04-25 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 46.085, 86.641, 127.035 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.339 - 1.438 |
R-factor | 0.1782 |
Rwork | 0.178 |
R-free | 0.18690 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6so1 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.23) |
Phasing software | REFMAC |
Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.340 | 29.340 | 1.480 |
High resolution limit [Å] | 1.440 | 6.430 | 1.440 |
Rmerge | 0.052 | 0.035 | 0.658 |
Rmeas | 0.057 | 0.038 | 0.729 |
Rpim | 0.022 | 0.015 | 0.308 |
Total number of observations | 596799 | 7354 | 33946 |
Number of reflections | 92675 | ||
<I/σ(I)> | 17.1 | 43.8 | 2 |
Completeness [%] | 99.3 | 98.8 | 93.1 |
Redundancy | 6.4 | 6.2 | 5.4 |
CC(1/2) | 0.999 | 0.997 | 0.783 |
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 |