5A9U

Structure of C1156Y Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl- 15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile).

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	87
Detector technology	CCD
Collection date	2015-05-18
Detector	MARRESEARCH RAYONIX 300
Spacegroup name	P 21 21 21
Unit cell lengths	51.754, 57.587, 104.887
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.640 - 1.600
R-factor	0.216
Rwork	0.215
R-free	0.25800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4clj
RMSD bond length	0.004
RMSD bond angle	0.800
Data reduction software	HKL-2000
Data scaling software	SCALA
Phasing software	CNX
Refinement software	CNX (2005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.650
High resolution limit [Å]	1.590	1.590
Rmerge	0.060	0.920
Number of reflections	42336
<I/σ(I)>	43	2
Completeness [%]	99.8	99.9
Redundancy	5.9	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	286	HANGING DROP VAPOR DIFFUSION AT 13 DEGREES C. 2 MICROLITERS OF PURIFIED PROTEIN SOLUTION (11-15 MG/ML) CONTAINING INHIBITOR COMPOUND AT A 2X STOICHIOMETRY OF INHIBITOR TO PROTEIN WERE COMBINED WITH 2 MICROLITERS OF SOLUTIONS CONTAINING: 0.2 M LITHIUM SULFATE, 17-21% PEG3350 AND 0.1M TRIS PH 7.6-8.5.