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