8FTA

Crystal Structure of the second bromodomain of human Polybromo-1 (PB1) in complex with compound 16

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2022-10-27
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	84.657, 49.305, 33.544
Unit cell angles	90.00, 97.75, 90.00

Refinement procedure

Resolution	42.510 - 1.780
R-factor	0.181
Rwork	0.178
R-free	0.20680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.043
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (v1.20.1-4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.810
High resolution limit [Å]	1.780	4.830	1.780
Rmerge	0.991	0.052	0.078
Total number of observations	54031
Number of reflections	25465	1296	1261
<I/σ(I)>	57.9
Completeness [%]	98.8	100	95.8
Redundancy	2.1	2.2	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277	0.1 M MES pH 5.5, 14.4% PEG 8000, 10% Ethylene Glycol, 0.01M ZnCl2