7W3D

Crystal structure of BRD4 bromodomain 1 (BD1) in complex with N2-(1,2,3-benzotriazol-5-yl)-N3-(dimethylsulfamoyl)-N6-[(2S)-1-methoxypropan-2-yl]pyridine-2,3,6-triamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-08
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	36.991, 45.339, 78.197
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.460 - 1.980
R-factor	0.276
Rwork	0.273
R-free	0.32500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.010
RMSD bond angle	1.870
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.030
High resolution limit [Å]	1.980	2.000
Rmerge	0.058	0.747
Rmeas	0.061	0.787
Rpim	0.017	0.238
Number of reflections	9173	355
<I/σ(I)>	43.28125	2.62
Completeness [%]	95.8	74.9
Redundancy	12.1	9.8
CC(1/2)	1.000	0.944

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	287	6M sodium formate, 10% glycerol