6L8L

C-Src in complex with ibrutinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	80
Detector technology	CCD
Collection date	2016-12-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.987
Spacegroup name	P 1
Unit cell lengths	42.604, 63.407, 113.922
Unit cell angles	89.97, 89.94, 90.03

Refinement procedure

Resolution	42.383 - 2.888
R-factor	0.2411
Rwork	0.238
R-free	0.28640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4u5j
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.15.2_3472)
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.600	2.991
High resolution limit [Å]	2.888	2.888
Rmerge	0.147	0.563
Rmeas	0.171
Number of reflections	25440	2149
<I/σ(I)>	11.79	7.35
Completeness [%]	95.1	80.67
Redundancy	3.8	3.8
CC(1/2)	0.985	0.869

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	PEG 4000