5ENC

Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with N-(2,6-Dichlorobenzyl)acetamide (SGC - Diamond I04-1 fragment screening)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-10-17
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.92001
Spacegroup name	P 21 21 2
Unit cell lengths	60.687, 91.582, 24.033
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.800 - 1.590
R-factor	0.2057
Rwork	0.203
R-free	0.24660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mb3
RMSD bond length	0.014
RMSD bond angle	1.662
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.800	28.800	1.630
High resolution limit [Å]	1.590	7.110	1.590
Rmerge	0.041	0.036	0.726
Rpim	0.018	0.017	0.314
Total number of observations	120066	1441	8339
Number of reflections	18820
<I/σ(I)>	21.8	53.1	2.4
Completeness [%]	99.8	98.2	98.7
Redundancy	6.4	5.5	6.2
CC(1/2)	0.999	0.999	0.791

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.1M HEPES pH 7.5 , 0.15M magnesium chloride , 32% PEG3350