8UGV

Crystal structure of the second bromodomain of human BRD2 in complex with 6IND

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	2022-03-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 41 21 2
Unit cell lengths	117.799, 117.799, 42.559
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.030 - 1.990
R-factor	0.1776
Rwork	0.176
R-free	0.20650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.860
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	2.030
High resolution limit [Å]	1.990	5.430	1.990
Rmerge	0.111	0.029	1.782
Rmeas	0.117	0.031	1.856
Rpim	0.035	0.010	0.516
Number of reflections	20923	1168	1020
<I/σ(I)>	8.7
Completeness [%]	99.5	98.4	100
Redundancy	11.2	10.5	12.2
CC(1/2)	0.995	0.999	0.849

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	0.1 M TRIS-HCl pH 8.5 and 28% (v/v) PEG 550 MME