6ZS4

Crystal structure of the fifth bromodomain of human protein polybromo-1 in complex with tert-butyl 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylate

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	C 1 2 1
Unit cell lengths	126.270, 29.740, 36.610
Unit cell angles	90.00, 96.41, 90.00

Refinement procedure

Resolution	36.400 - 2.000
R-factor	0.190112310974
Rwork	0.188
R-free	0.23046
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fh7
RMSD bond length	0.007
RMSD bond angle	0.779
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]	36.400	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.098	0.360
Number of reflections	9289	690
<I/σ(I)>	7.5	3
Completeness [%]	99.0
Redundancy	4
CC(1/2)	0.992	0.944

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	30% PEG 5000 MME, 0.2 M (NH4)2SO4, 0.1 M MES pH 5.8