7K27

Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to ATR inhibitor AZ20

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	45.260, 54.590, 123.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.840 - 1.500
R-factor	0.1601
Rwork	0.160
R-free	0.17530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID 7K03
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2-3874_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.840	34.840	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.044	0.024	0.629
Rmeas	0.048	0.026	0.681
Total number of observations	325145
Number of reflections	49801	648	3627
<I/σ(I)>	21.77	54.72	3.33
Completeness [%]	99.9	99.4	99.9
Redundancy	6.529	5.776	6.731
CC(1/2)	0.999	0.999	0.884

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M Magnesium chloride hexahydrate, 0.1 M BIS-TRIS pH 5.5, 25% w/v Polyethylene glycol 3,350