5R9H
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment TCJ658 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 | 2016-04-28 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.830, 85.590, 126.710 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.922 - 1.490 |
R-factor | 0.1935 |
Rwork | 0.193 |
R-free | 0.20110 |
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] | 50.920 | 50.920 | 1.530 |
High resolution limit [Å] | 1.490 | 6.660 | 1.490 |
Rmerge | 0.046 | 0.029 | 1.229 |
Rmeas | 0.050 | 0.032 | 1.332 |
Rpim | 0.019 | 0.013 | 0.509 |
Total number of observations | 542419 | 6670 | 40485 |
Number of reflections | 82220 | ||
<I/σ(I)> | 17.4 | 52.5 | 1.6 |
Completeness [%] | 99.9 | 99.8 | 99.9 |
Redundancy | 6.6 | 6.3 | 6.7 |
CC(1/2) | 0.999 | 0.999 | 0.576 |
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 |