7LEJ

Crystal structure of the second bromodomain (BD2) of human BRDT bound to Volasertib

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	2019-04-21
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 32 2 1
Unit cell lengths	72.910, 72.910, 50.310
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.455 - 1.730
R-factor	0.1919
Rwork	0.191
R-free	0.21050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vbq
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.455	36.455	1.770
High resolution limit [Å]	1.730	7.740	1.730
Rmerge	0.046	0.041	0.467
Rmeas	0.048	0.044	0.489
Total number of observations	178097
Number of reflections	16418	217	1204
<I/σ(I)>	29.71	53.9	6.54
Completeness [%]	99.8	99.1	99.6
Redundancy	10.848	9.115	11.149
CC(1/2)	0.999	0.998	0.966

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M Magnesium acetate tetrahydrate, 0.1 M sodium cacodylate trihydrate (pH 6.5), 20 % w/v PEG 8,000