7X6T

Discovery of Selective BRD4 BD1 Inhibitor Based on [1,2,4] triazolo [4,3-b] pyridazine Scaffold

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-21
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	38.264, 43.064, 79.041
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.117 - 1.440
R-factor	0.185354986454
Rwork	0.185
R-free	0.19838
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5you
RMSD bond length	0.005
RMSD bond angle	0.851
Data reduction software	HKL-3000 (7.21)
Data scaling software	HKL-3000 (7.21)
Phasing software	PHASER (2.7.0)
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.520	39.520	1.520
High resolution limit [Å]	1.440	4.560	1.440
Rmerge	0.075	0.054	0.605
Rmeas	0.078	0.056	0.643
Rpim	0.022	0.016	0.215
Number of reflections	24326	3490	3490
<I/σ(I)>	18
Completeness [%]	99.5	99.9	100
Redundancy	12.2	11.9	8.6
CC(1/2)	0.999	0.999	0.891

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	2.9M~3.9M sodium formate