1FPU

CRYSTAL STRUCTURE OF ABL KINASE DOMAIN IN COMPLEX WITH A SMALL MOLECULE INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	103
Detector technology	CCD
Collection date	1999-09-05
Detector	BRANDEIS - B4
Spacegroup name	F 2 2 2
Unit cell lengths	110.700, 146.100, 152.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	99.000 - 2.400
R-factor	0.239 *
Rwork	0.239
R-free	0.26400
RMSD bond length	0.008
RMSD bond angle	1.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.000	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.068	0.216
Total number of observations	221636 *
Number of reflections	24122 *
<I/σ(I)>	30.9
Completeness [%]	98.7	90.6
Redundancy	9.3	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8 *	4 *	PEG 4000, magnesium chloride, mes, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	Tris-HCl	20 (mM)
2	1	drop		100 (mM)
3	1	drop	dithiothreitol	3 (mM)
4	1	drop	protein	30 (mg/ml)
5	1	reservoir	PEG4000	25 (%(w/v))
6	1	reservoir	MES- NaOH	100 (mM)
7	1	reservoir		0.2 (M)