7LAU

Crystal structure of the first bromodomain (BD1) of human BRD2 bound to ERK5-IN-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2019-04-10
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	52.740, 80.840, 55.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.170 - 2.400
R-factor	0.208
Rwork	0.203
R-free	0.24970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7lah
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19_4085)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.171	44.171	2.460
High resolution limit [Å]	2.400	10.730	2.400
Rmerge	0.135	0.035	0.652
Rmeas	0.145	0.039	0.701
Total number of observations	34394
Number of reflections	4838	68	335
<I/σ(I)>	13.82	33.08	3.57
Completeness [%]	98.9	94.4	98
Redundancy	7.109	5.059	7.322
CC(1/2)	0.996	0.999	0.866

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2 M Magnesium chloride hexahydrate, 0.1 M BIS-TRIS pH 5.5, 25 % w/v Polyethylene glycol 3,350