7NCF
Crystal structure of HIPK2 in complex with MU135 (compound 21e)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-12-18 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 62 |
Unit cell lengths | 133.855, 133.855, 56.771 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.810 - 2.720 |
R-factor | 0.1973 |
Rwork | 0.195 |
R-free | 0.25140 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6p5s |
RMSD bond length | 0.012 |
RMSD bond angle | 1.249 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.810 | 43.810 | 2.870 |
High resolution limit [Å] | 2.720 | 8.600 | 2.720 |
Rmerge | 0.073 | 0.028 | 0.992 |
Rmeas | 0.082 | 0.030 | 1.123 |
Rpim | 0.028 | 0.010 | 0.372 |
Number of reflections | 15846 | 537 | 2303 |
<I/σ(I)> | 17.4 | 2 | |
Completeness [%] | 99.9 | 99 | 100 |
Redundancy | 8.8 | 8 | 9.1 |
CC(1/2) | 0.999 | 0.999 | 0.775 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293.15 | 10% v/v isopropanol, 0.2 M NaCl and 0.1 M HEPES, pH 7.5 |