8QB2

Crystal Structure of BRPF1 bromodomain in complex with acetyl-pyrrole derivative compound 79

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 32 2 1
Unit cell lengths	60.490, 60.490, 62.234
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.386 - 1.420
R-factor	0.1693
Rwork	0.168
R-free	0.19640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.929
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.230	1.450
High resolution limit [Å]	1.420	1.420
Rmerge	0.041	1.601
Rmeas	0.042	1.645
Rpim	0.010	0.377
Total number of observations	456899	24023
Number of reflections	25337	1281
<I/σ(I)>	31	2
Completeness [%]	100.0
Redundancy	18	18.8
CC(1/2)	1.000	0.821

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277	0.18 M sodium nitrate, 30% PEG 3350