7JSP
Crystal structure of the second bromodomain (BD2) of human TAF1 bound to ATR kinase inhibitor AZD6738
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | Cu FINE FOCUS |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-02-11 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 46.670, 57.410, 59.000 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 21.700 - 1.700 |
R-factor | 0.1754 |
Rwork | 0.173 |
R-free | 0.20490 |
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] | 21.700 | 21.700 | 1.740 |
High resolution limit [Å] | 1.700 | 7.600 | 1.700 |
Rmerge | 0.022 | 0.018 | 0.203 |
Rmeas | 0.024 | 0.020 | 0.242 |
Total number of observations | 86275 | ||
Number of reflections | 17425 | 220 | 1142 |
<I/σ(I)> | 39.13 | 76.43 | 5.43 |
Completeness [%] | 96.7 | 90.5 | 87 |
Redundancy | 4.951 | 5.341 | 3.338 |
CC(1/2) | 1.000 | 1.000 | 0.974 |
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 |