9GEW

Crystal structure of CREBBP bromodomain in complex with (R,E)-6-(5-(6-methoxy-2,3-dihydro-4H-benzo[b][1,4]oxazin-4-yl)pent-1-en-1-yl)-4-methyl-1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one

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	35.468, 49.147, 79.766
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.840 - 1.470
R-factor	0.1625
Rwork	0.161
R-free	0.19780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.149
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.150	1.500
High resolution limit [Å]	1.470	1.470
Rmerge	0.107	0.989
Rmeas	0.113	1.036
Rpim	0.034	0.305
Total number of observations	265288	13261
Number of reflections	24494	1194
<I/σ(I)>	12.7	2.2
Completeness [%]	100.0
Redundancy	10.8	11.1
CC(1/2)	0.999	0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	5% Tacsimate pH 7, 0.1 M Hepes pH 7, 10% PEG monomethyl ether 5000