5HU9

Crystal structure of ABL1 in complex with CHMFL-074

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2015-05-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97930
Spacegroup name	C 2 2 21
Unit cell lengths	37.852, 108.435, 146.295
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.557 - 1.529
R-factor	0.1862
Rwork	0.186
R-free	0.19610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cs9
RMSD bond length	0.064
RMSD bond angle	1.680
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.560
High resolution limit [Å]	1.529	1.529
Rmerge	0.028
Number of reflections	44923
<I/σ(I)>	27.1
Completeness [%]	97.7
Redundancy	12

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.1M Potassium thiocyanate, 28% PEG2000