5ENB

Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with o-Tolylthiourea (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	2014-06-06
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9200
Spacegroup name	P 21 21 2
Unit cell lengths	60.300, 92.170, 24.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.500 - 1.730
R-factor	0.213
Rwork	0.212
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mb3
RMSD bond length	0.016
RMSD bond angle	1.733
Data reduction software	XDS
Data scaling software	Aimless (0.2.17)
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	22.500	22.500	1.780
High resolution limit [Å]	1.730	7.740	1.730
Rmerge	0.032	0.025	0.746
Rpim	0.014	0.012	0.307
Total number of observations	95030	1074	7043
Number of reflections	14789
<I/σ(I)>	25.5	67.3	2.6
Completeness [%]	99.8	96.5	99.9
Redundancy	6.4	5.3	6.7
CC(1/2)	0.999	0.999	0.822

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 , 30% PEG3350