7LBT

Crystal structure of the second bromodomain (BD2) of human BRD3 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	2019-05-20
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	100.290, 165.190, 108.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.400 - 2.700
R-factor	0.1947
Rwork	0.193
R-free	0.23190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7l9l
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.400	19.400	2.770
High resolution limit [Å]	2.700	12.080	2.700
Rmerge	0.169	0.034	0.670
Rmeas	0.182	0.038	0.719
Total number of observations	184642
Number of reflections	24881	237	1809
<I/σ(I)>	13.52	37.72	3.74
Completeness [%]	98.8	72.9	98.2
Redundancy	7.421	6.278	7.51
CC(1/2)	0.993	0.999	0.893

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.12 M Alcohols (0.2M 1,6-Hexanediol; 0.2M 1-Butanol, 0.2M 1,2-Propanediol; 0.2M 2-Propanol; 0.2M 1,4-Butanediol; 0.2M 1,3-Propanediol), 0.1MBuffer System 3 (pH 8.5 Tris (base) and BICINE 1.0M each), 37.5% v/vPrecipitant Mix 4 (25% v/v MPD; 25% PEG 1000; 25% w/v PEG 3350)