7K03

Crystal structure of the tandem bromodomain (BD1 and 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	2017-04-27
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	45.500, 54.320, 122.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.670 - 1.600
R-factor	0.153
Rwork	0.152
R-free	0.18050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDBID 7JJH
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]	40.670	40.670	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.039	0.022	0.456
Rmeas	0.041	0.023	0.506
Total number of observations	368444
Number of reflections	40469	529	2635
<I/σ(I)>	34.33	89.64	3.22
Completeness [%]	98.7	97.8	88.6
Redundancy	9.104	10.654	4.85
CC(1/2)	1.000	1.000	0.843

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0.2 M Magnesium acetate tetrahydrate, 0.1 M Sodium cacodylate trihydrate, 20% Polyethylene glycol 8,000