5NRW

Crystal structure of the human bromodomain of CREBBP bound to the inhibitor XDM4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-21
Detector	PSI PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	90.030, 34.130, 40.290
Unit cell angles	90.00, 92.65, 90.00

Refinement procedure

Resolution	44.970 - 1.700
R-factor	0.2218
Rwork	0.219
R-free	0.25990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dwy
RMSD bond length	0.010
RMSD bond angle	1.514
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.17)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.970	44.970	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.066	0.084	0.138
Rmeas	0.084	0.106	0.177
Rpim	0.051	0.064	0.108
Number of reflections	12221
<I/σ(I)>	10.2
Completeness [%]	89.9	81.1	91.9
Redundancy	2.4	2.4	2.3
CC(1/2)	0.989	0.959	0.924

Crystallization Conditions

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