8UGU

Crystal structure of the second bromodomain of human BRD2 in complex with 4IND

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	65.396, 99.604, 119.236
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.060 - 2.340
R-factor	0.1671
Rwork	0.165
R-free	0.19520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.732
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.390
High resolution limit [Å]	2.340	6.380	2.340
Rmerge	0.129	0.052	0.680
Rmeas	0.139	0.057	0.750
Rpim	0.051	0.022	0.309
Number of reflections	32399	1836	1355
<I/σ(I)>	8.2
Completeness [%]	96.4	99.2	82.2
Redundancy	6.5	6.5	4.9
CC(1/2)	0.994	0.995	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2M sodium fluoride, and 20% (w/v) PEG3350