7LAK

Crystal structure of the first bromodomain (BD1) of human BRD2 bound to volasertib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2019-02-11
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	55.890, 81.500, 48.180
Unit cell angles	90.00, 138.74, 90.00

Refinement procedure

Resolution	33.586 - 1.831
R-factor	0.1705
Rwork	0.168
R-free	0.21250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7lah
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.586	33.586	1.880
High resolution limit [Å]	1.830	8.190	1.830
Rmerge	0.037	0.022	0.233
Rmeas	0.044	0.026	0.294
Total number of observations	43979
Number of reflections	12318	142	740
<I/σ(I)>	20.4	45.94	3.44
Completeness [%]	96.6	90.4	80.3
Redundancy	3.57	3.394	2.143
CC(1/2)	0.999	0.998	0.944

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M Sodium chloride, 0.1 M BIS-TRIS pH 6.5, 1.5 M Ammonium sulfate