9GEJ

Crystal structure of CREBBP bromodomain in complex with (2R,13S,E)-2-methyl-1,2,3,5,10,11,13,14,20,21,24,25-dodecahydro-19H,23H-16,18-etheno-9,13-methano-7,28-(metheno)[1,4]diazepino[2,3-k]pyrido[1,2-s][1,4]dioxa[7,19]diazacyclodocosine-4,8-dione

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM07
Synchrotron site	ESRF
Beamline	BM07
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-02-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97980
Spacegroup name	C 1 2 1
Unit cell lengths	162.160, 50.189, 144.461
Unit cell angles	90.00, 101.38, 90.00

Refinement procedure

Resolution	141.620 - 1.840
R-factor	0.1932
Rwork	0.192
R-free	0.21990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.751
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	MOLREP
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	141.620	2.042
High resolution limit [Å]	1.837	1.837
Number of reflections	52607	2630
<I/σ(I)>	10.5
Completeness [%]	90.7
Redundancy	6.8
CC(1/2)	0.997	0.784

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.3 M LiSO4, 0.1 M Tris pH 8, PEG 3350