3BZ3

Crystal Structure Analysis of Focal Adhesion Kinase with a Methanesulfonamide Diaminopyrimidine Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ DW
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-11-29
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	45.460, 47.825, 63.067
Unit cell angles	90.00, 98.43, 90.00

Refinement procedure

Resolution	32.760 - 2.200
R-factor	0.16
Rwork	0.156
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.794
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.280
High resolution limit [Å]	2.200	4.740	2.200
Rmerge	0.073	0.037	0.208
Number of reflections	12589
<I/σ(I)>	9.9
Completeness [%]	91.0	99.4	59.1
Redundancy	3.3	3.6	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	298	15% PEG 8000, 0.1M HEPES, 0.2M (NH4)2SO4, pH 7.5, vapor diffusion, temperature 298K