7YMG

Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 2-({3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}amino)-3-(1H-indol-3-yl)propan-1-ol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2022-05-31
Detector	ADSC QUANTUM 270
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	47.573, 32.454, 79.634
Unit cell angles	90.00, 89.97, 90.00

Refinement procedure

Resolution	30.540 - 1.400
R-factor	0.178
Rwork	0.177
R-free	0.19630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kek
RMSD bond length	0.006
RMSD bond angle	0.900
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.420
High resolution limit [Å]	1.400	1.400
Rmeas	0.073	0.971
Rpim	0.033	0.442
Number of reflections	51025	2526
<I/σ(I)>	24.878	1.9
Completeness [%]	99.5	99.9
Redundancy	4.9	4.5
CC(1/2)	0.994	0.708

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	287	Protein concentration 12 mg/mL Protein Stoarage buffer: 10mM HEPES pH 7.5, 500mM NaCl, 5% Glycerol, 10 mM DTT Reservoir solution: 5M sodium formate, 6% glycerol (Protein/reservoir= 1000nL/1000nL) co-crystallization: added 5 mM chemical and incubated overnight at 4 celsius.