8QAZ

Crystal Structure of BRPF1 bromodomain in complex with acetyl-pyrrole derivative compound 3

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	60.552, 60.552, 62.507
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.440 - 1.400
R-factor	0.1645
Rwork	0.163
R-free	0.19550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.915
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]	62.510	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.039	1.567
Rmeas	0.040	1.614
Rpim	0.010	0.383
Total number of observations	484174	22510
Number of reflections	26585	1282
<I/σ(I)>	33.8	2.1
Completeness [%]	100.0
Redundancy	18.2	17.6
CC(1/2)	1.000	0.768

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.18 M sodium nitrate, 30% PEG 3350, 5% ethylene glycol