7JJG
Crystal structure of the second bromodomain (BD2) of human TAF1 bound to ATR kinase inhibitor AZ20
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 | 2018-06-14 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 46.740, 57.470, 59.310 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.710 - 1.600 |
R-factor | 0.1701 |
Rwork | 0.169 |
R-free | 0.19480 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3uv4 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 36.710 | 36.710 | 1.640 |
High resolution limit [Å] | 1.600 | 7.160 | 1.600 |
Rmerge | 0.045 | 0.019 | 0.781 |
Rmeas | 0.049 | 0.021 | 0.842 |
Total number of observations | 155631 | ||
Number of reflections | 21689 | 293 | 1587 |
<I/σ(I)> | 25.48 | 69.82 | 2.49 |
Completeness [%] | 99.9 | 99.3 | 99.9 |
Redundancy | 7.176 | 6.003 | 7.236 |
CC(1/2) | 1.000 | 0.999 | 0.771 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.01 M Co(II) chloride, 0.1 M Sodium acetate trihydrate (pH 4.6), 1 M 1,6-Hexanediol |