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