9H02

Crystal structure of human CREBBP histone acetyltransferase domain in complex with a bisubstrate inhibitor, Lys-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 2
Unit cell lengths	75.010, 102.100, 51.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.970 - 2.030
R-factor	0.1773
Rwork	0.175
R-free	0.22410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.033
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.970	2.110
High resolution limit [Å]	2.030	2.030
Rmerge	0.170	1.300
Rmeas	0.183	1.405
Rpim	0.069	0.527
Number of reflections	48684	5109
<I/σ(I)>	8.35	1.53
Completeness [%]	99.0	93.83
Redundancy	7	6.8
CC(1/2)	0.996	0.580

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	0.1M (NH4)2SO4, 0.1 Na3 cit 5.6pH, 30% w/v PEG 4000