6S60
Crystal structure of hTEAD2 in complex with a trisubstituted pyrazole inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM30A |
Synchrotron site | ESRF |
Beamline | BM30A |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-12-01 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.966 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 123.780, 61.676, 79.999 |
Unit cell angles | 90.00, 117.66, 90.00 |
Refinement procedure
Resolution | 70.860 - 2.000 |
R-factor | 0.1928 |
Rwork | 0.191 |
R-free | 0.22800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5dqe |
RMSD bond length | 0.017 |
RMSD bond angle | 1.838 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 70.860 | 2.070 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.027 | 0.332 |
Number of reflections | 35914 | 3572 |
<I/σ(I)> | 13.4 | |
Completeness [%] | 98.9 | 99.1 |
Redundancy | 1.9 | 1.9 |
CC(1/2) | 0.999 | 0.879 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | 2.8M sodium formate |