7LA9

Crystal structure of the first bromodomain (BD1) of human BRD4 (BRD4-1) in complex with bivalent inhibitor NC-III-49-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2018-09-08
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5417
Spacegroup name	P 31
Unit cell lengths	114.126, 114.126, 94.834
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.360 - 2.200
R-factor	0.1853
Rwork	0.185
R-free	0.20770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7k6h
RMSD bond length	0.009
RMSD bond angle	1.041
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2-3874_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	98.840	98.840	2.250
High resolution limit [Å]	2.200	10.550	2.200
Rmerge	0.059	0.024	2.649
Rmeas	0.065	0.027	2.930
Rpim	0.028	0.011	1.248
Total number of observations		3045	25207
Number of reflections	139185	604	4550
<I/σ(I)>	18.2	57.9	0.7
Completeness [%]	100.0	96.2	100
Redundancy	5.7	5	5.5
CC(1/2)	0.999	1.000	0.435

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.01 M Iron(III) chloride hexahydrate, 0.1 M Sodium citrate tribasic dihydrate (pH 5.6), 10% v/v Jeffamine M-600