1IEP

CRYSTAL STRUCTURE OF THE C-ABL KINASE DOMAIN IN COMPLEX WITH STI-571.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	103
Detector technology	CCD
Collection date	2001-01-30
Detector	ADSC QUANTUM 4
Wavelength(s)	0.949
Spacegroup name	F 2 2 2
Unit cell lengths	112.885, 147.371, 153.442
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.140 - 2.100
Rwork	0.231
R-free	0.26200
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1fpu
RMSD bond length	0.005
RMSD bond angle	21.300 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.140	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.041 *	0.270 *
Total number of observations	195316 *
Number of reflections	37004
<I/σ(I)>	16.3	4.2
Completeness [%]	99.0	97.1
Redundancy	5.3	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	4 *	PEG 4000, MAGNESIUM CHLORIDE, MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG4000	25 (%(w/v))
2	1	reservoir	MES-NaOH	100 (mM)
3	1	reservoir		0.2 (M)