7PVU
Crystal structure of p38alpha C162S in complex with CAS2094511-69-8, P 1 21 1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALBA BEAMLINE XALOC |
Synchrotron site | ALBA |
Beamline | XALOC |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-10-24 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979260 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 67.141, 68.072, 79.980 |
Unit cell angles | 90.00, 94.78, 90.00 |
Refinement procedure
Resolution | 79.702 - 2.154 |
Rwork | 0.205 |
R-free | 0.23950 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3que |
RMSD bond length | 0.002 |
RMSD bond angle | 0.934 |
Data reduction software | MOSFLM (7.3.0) |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER (2.8.3) |
Refinement software | REFMAC (5.8.0405) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 79.702 | 1.920 |
High resolution limit [Å] | 1.820 | 1.820 |
Rmerge | 0.057 | 0.453 |
Number of reflections | 44958 | 4938 |
<I/σ(I)> | 16 | 4.4 |
Completeness [%] | 100.0 | 100 |
Redundancy | 5.8 | 5.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.8 | 293 | 27% PEG 3350, 0,1M BIS-TRIS pH 6.8 |