7K0U

Crystal structure of the second bromodomain (BD2) of human TAF1 bound to PLK1 kinase inhibitor BI2536

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	2018-10-21
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 41 21 2
Unit cell lengths	82.963, 82.963, 137.161
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.940 - 2.520
R-factor	0.2114
Rwork	0.210
R-free	0.24550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uv4
Data reduction software	XDS
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	137.160	137.160	2.620
High resolution limit [Å]	2.520	9.090	2.520
Rmerge	0.068	0.033	0.487
Rmeas	0.071	0.035	0.504
Rpim	0.019	0.011	0.132
Total number of observations	240026	4169	27273
Number of reflections	16873	422	1867
<I/σ(I)>	20.1	36	4.2
Completeness [%]	99.9	94.5	100
Redundancy	14.2	9.9	14.6
CC(1/2)	0.999	1.000	0.985

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1 M HEPES (pH 7.5), 10% PEG 8,000, 8% Ethylene glycol