5VLR

CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A TRIFLUORO-ETHYL-PYRAZOL-PYROLOTRIAZINE INHIBITOR

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	2012-12-12
Detector	DECTRIS PILATUS3 X 1M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	90.847, 108.579, 142.734
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.600 - 2.800
R-factor	0.21
Rwork	0.208
R-free	0.27900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.150
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.390	3.050
High resolution limit [Å]	2.800	2.800
Rmerge	0.034	0.440
Number of reflections	34160
<I/σ(I)>	22.27
Completeness [%]	96.3	97.8
Redundancy	2.8	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		300	NULL, VAPOR DIFFUSION, TEMPERATURE 293K