7L9G

Crystal structure of the second bromodomain (BD2) of human BRD2 bound to BI2536

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	52.530, 71.550, 32.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.770 - 1.360
R-factor	0.1501
Rwork	0.149
R-free	0.17220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3oni
RMSD bond length	0.009
RMSD bond angle	1.499
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19_4085)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.775	35.775	1.400
High resolution limit [Å]	1.360	6.080	1.360
Rmerge	0.022	0.020	0.148
Rmeas	0.025	0.022	0.193
Total number of observations	83854
Number of reflections	24096	349	1081
<I/σ(I)>	32.15	73.1	4.71
Completeness [%]	90.0	97.2	55.1
Redundancy	3.48	5.754	1.959
CC(1/2)	1.000	1.000	0.952

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Sodium chloride, 0.1 M BIS-TRIS pH 5.5, 25 % w/v Polyethylene glycol 3350