4Z55

Anaplastic lymphoma kinase catalytic domain complexed with pyrazolopyrimidine derivative of LDK378

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9765
Spacegroup name	P 21 21 21
Unit cell lengths	51.560, 57.520, 105.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.320 - 1.550
R-factor	0.1855
Rwork	0.184
R-free	0.20810
RMSD bond length	0.010
RMSD bond angle	0.990
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	BUSTER
Refinement software	BUSTER-TNT (BUSTER 2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.580
High resolution limit [Å]	1.550	4.210	1.550
Rmerge	0.063	0.026
Rmeas	0.068	0.029
Rpim	0.035	0.013
Total number of observations	193008
Number of reflections	45757
<I/σ(I)>	7.5
Completeness [%]	98.0	93.4	89.9
Redundancy	4.2	4.5	2.7
CC(1/2)		0.999	0.180

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	277	citric acid, bis-tris propane, PEG3350