5ENI

Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with compound-13 N11537 (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	2014-12-01
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9200
Spacegroup name	P 21 21 2
Unit cell lengths	60.170, 91.400, 23.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.470 - 1.690
R-factor	0.2195
Rwork	0.217
R-free	0.26490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mb3
RMSD bond length	0.010
RMSD bond angle	1.324
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]	30.470	30.470	1.730
High resolution limit [Å]	1.690	7.560	1.690
Rmerge	0.034	0.017	0.850
Rpim	0.015	0.008	0.347
Total number of observations	99884	1159	7668
Number of reflections	15419
<I/σ(I)>	26.1	74	2.5
Completeness [%]	99.2	97.7	99.4
Redundancy	6.5	5.3	6.8
CC(1/2)	1.000	1.000	0.866

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