4XE0

Idelalisib bound to the p110 subunit of PI3K delta

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-07-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.977
Spacegroup name	C 1 2 1
Unit cell lengths	142.049, 64.590, 115.960
Unit cell angles	90.00, 103.09, 90.00

Refinement procedure

Resolution	69.179 - 2.434
R-factor	0.2171
Rwork	0.213
R-free	0.28880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wxf
RMSD bond length	0.009
RMSD bond angle	1.202
Data reduction software	MOSFLM
Data scaling software	Aimless (0.3.6)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.180	69.180	2.530
High resolution limit [Å]	2.430	9.110	2.430
Rmerge	0.085	0.065	0.433
Rpim	0.053	0.040	0.273
Total number of observations	136588	2792	13807
Number of reflections	38471
<I/σ(I)>	9.7	20.3	2.7
Completeness [%]	99.5	99.9	98.9
Redundancy	3.6	3.5	3.4
CC(1/2)	0.995	0.993	0.766

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	Crystals for seeding were obtained by vapor diffusion, followed by preparation of diffraction quality crystals.