7K0U
Crystal structure of the second bromodomain (BD2) of human TAF1 bound to PLK1 kinase inhibitor BI2536
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-BM |
Synchrotron site | APS |
Beamline | 22-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-10-21 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 1.000 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 82.963, 82.963, 137.161 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 53.940 - 2.520 |
R-factor | 0.2114 |
Rwork | 0.210 |
R-free | 0.24550 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3uv4 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.1) |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 137.160 | 137.160 | 2.620 |
High resolution limit [Å] | 2.520 | 9.090 | 2.520 |
Rmerge | 0.068 | 0.033 | 0.487 |
Rmeas | 0.071 | 0.035 | 0.504 |
Rpim | 0.019 | 0.011 | 0.132 |
Total number of observations | 240026 | 4169 | 27273 |
Number of reflections | 16873 | 422 | 1867 |
<I/σ(I)> | 20.1 | 36 | 4.2 |
Completeness [%] | 99.9 | 94.5 | 100 |
Redundancy | 14.2 | 9.9 | 14.6 |
CC(1/2) | 0.999 | 1.000 | 0.985 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.1 M HEPES (pH 7.5), 10% PEG 8,000, 8% Ethylene glycol |