8C11

BRD4 in complex with 2-(2-(4-(3,5-dimethylisoxazol-4-yl)-1H-pyrazol-1-yl)acetamido)-N-ethylpropanamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	LIQUID ANODE
Source details	BRUKER METALJET
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-12
Detector	Bruker PHOTON III
Wavelength(s)	1.34
Spacegroup name	P 21 21 21
Unit cell lengths	38.144, 43.237, 79.276
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.023 - 1.800
Rwork	0.195
R-free	0.23410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lrq
RMSD bond length	0.008
RMSD bond angle	1.550
Data reduction software	PROTEUM PLUS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.023	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.076	0.856
Number of reflections	12689	719
<I/σ(I)>	8.3	1.4
Completeness [%]	99.8	99.5
Redundancy	6.3	3.5
CC(1/2)	0.992	0.540

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1 M Buffer system 3 (1 M Tris, 1 M BICINE, pH 8.5), 34-44% Precipitant Solution 3 (20% PEG 4000, 40%) and 60-80 mM Halogens Mix (NaF, NaBr and NaI) solution