5NU3

Crystal structure of the human bromodomain of CREBBP bound to the inhibitor XDM-CBP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-11-24
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54187
Spacegroup name	P 21 21 21
Unit cell lengths	35.860, 49.240, 80.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.987 - 1.750
R-factor	0.1696
Rwork	0.168
R-free	0.19980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nyx
RMSD bond length	0.004
RMSD bond angle	0.904
Data reduction software	XDS
Data scaling software	Aimless (0.5.12)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.760	32.760	1.780
High resolution limit [Å]	1.750	9.090	1.750
Rmerge	0.110	0.037	0.715
Rmeas	0.128	0.045	0.832
Rpim	0.064	0.024	0.415
Total number of observations	55881	411	2946
Number of reflections	14916
<I/σ(I)>	7.4	16.5	1.8
Completeness [%]	99.6	96.8	99.8
Redundancy	3.7	3.3	3.7
CC(1/2)	0.995	0.994	0.627

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.5	277	LiSO4, PEG 3350, ethylene glycol