5ENG

Crystal structure of the bromodomain of human CREBBP in complex with UP39

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	2015-07-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.99987
Spacegroup name	P 21 21 21
Unit cell lengths	34.237, 49.710, 80.346
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.173 - 1.300
R-factor	0.1645
Rwork	0.164
R-free	0.17250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nr5
RMSD bond length	0.008
RMSD bond angle	1.113
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.273	40.173	1.370
High resolution limit [Å]	1.300	4.110	1.300
Rmerge		0.021	0.162
Rmeas	0.033
Rpim	0.012	0.009	0.074
Total number of observations	230177	8023	25725
Number of reflections	34079
<I/σ(I)>	33.2	70.8	9.5
Completeness [%]	98.7	99.5	94.4
Redundancy	6.8	6.5	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	0.2M KSCN, 20% PEG3350, 10% EtGly, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K