4TS8

Crystal structure of the bromodomain of human CREBBP in complex with XZ08

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-05-12
Detector	PSI PILATUS 6M
Wavelength(s)	0.99989
Spacegroup name	P 1 21 1
Unit cell lengths	24.730, 46.160, 56.959
Unit cell angles	90.00, 93.51, 90.00

Refinement procedure

Resolution	35.835 - 2.000
R-factor	0.2111
Rwork	0.209
R-free	0.25350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nr5
RMSD bond length	0.007
RMSD bond angle	1.029
Data reduction software	XDS (VERSION January 10, 2014 BUILT=20140115)
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.852	46.160	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge		0.063	0.177
Rmeas	0.126
Rpim	0.050	0.026	0.078
Total number of observations	54476	2011	7824
Number of reflections	8757
<I/σ(I)>	10.2	16.1	7.3
Completeness [%]	99.7	99.7	99.2
Redundancy	6.2	6.8	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	0.1M MES pH 6.5, 0.1M MgCl2, 20% PEG 3350 10% EtGly