9GEU

Crystal structure of CREBBP bromodomain in complex with (R,E)-2-methyl-1,2,3,5,10,11,17,18,21,22-decahydro-4H,16H,20H-13,15-etheno-7,25-(metheno)[1,4]diazepino[2,3-h]pyrido[1,2-p][1]oxa[4,16]diazacyclononadecine-4,8(9H)-dione

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-09
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.8731
Spacegroup name	P 21 21 21
Unit cell lengths	31.992, 84.397, 90.716
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.790 - 1.560
Rwork	0.169
R-free	0.19660
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (v1.21-5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.720	1.590
High resolution limit [Å]	1.560	1.560
Rmerge	0.138	1.640
Rmeas	0.145	1.714
Rpim	0.043	0.494
Total number of observations		20860
Number of reflections	35960	1757
<I/σ(I)>	10.2	1.6
Completeness [%]	100.0
Redundancy	11.3	11.9
CC(1/2)	0.998	0.657

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.5	277	0.1M citric acid, PEG 3350