6ZS3

Crystal structure of the fifth bromodomain of human protein polybromo-1 in complex with 2-(6-amino-5-(piperazin-1-yl)pyridazin-3-yl)phenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-26
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.91842
Spacegroup name	I 1 2 1
Unit cell lengths	56.180, 41.190, 133.907
Unit cell angles	90.00, 96.35, 90.00

Refinement procedure

Resolution	53.600 - 1.670
R-factor	0.213029633087
Rwork	0.211
R-free	0.24308
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fh7
RMSD bond length	0.006
RMSD bond angle	0.805
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.600	1.690
High resolution limit [Å]	1.670	1.670
Rmerge	0.097	0.290
Number of reflections	35732	1761
<I/σ(I)>	9.1	3.9
Completeness [%]	99.4
Redundancy	5.1
CC(1/2)	0.990	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	22% (w/v) PEG 3350, 0.2 M sodium malonate, 10% (v/v) ethylene glycol, 0.1 M bis-tris propane pH 7.1