7LAI

Crystal structure of the first bromodomain (BD1) of human BRD2 bound to BI2536

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2019-02-06
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	55.550, 81.730, 48.510
Unit cell angles	90.00, 138.48, 90.00

Refinement procedure

Resolution	33.573 - 1.850
R-factor	0.1916
Rwork	0.190
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7lah
Data reduction software	HKL-2000
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]	33.573	33.573	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.026	0.018	0.255
Rmeas	0.031	0.022	0.321
Total number of observations	43116
Number of reflections	12117	138	839
<I/σ(I)>	25.48	62.51	4.07
Completeness [%]	97.1	89.6	91.3
Redundancy	3.558	3.326	2.39
CC(1/2)	1.000	1.000	0.965

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M TRIS hydrochloride pH 8.5, 2.0 M Ammonium phosphate monobasic