5NLK

Crystal structure of CREBBP bromodomain complexd with US13A

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	2017-02-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.99999815963
Spacegroup name	P 21 21 21
Unit cell lengths	37.388, 40.811, 87.387
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.977 - 1.800
R-factor	0.1808
Rwork	0.177
R-free	0.21630
Starting model (for MR)	3dwy
RMSD bond length	0.005
RMSD bond angle	0.959
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.810	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.164	0.666
Rpim	0.066
Number of reflections	161678
<I/σ(I)>	9.9	2.6
Completeness [%]	99.3	99.8
Redundancy	12.6	13.4
CC(1/2)	0.995	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M Buffer System 3, pH8.5, 37.50% v/v MPD_P1K_P3350, 0.09 M NPS