4J9E

Crystal structure of the N114A mutant of the Abl-SH3 domain complexed with the high affinity peptide P17

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97
Spacegroup name	P 32 2 1
Unit cell lengths	86.230, 86.230, 45.050
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.287 - 1.400
R-factor	0.1621
Rwork	0.161
R-free	0.19170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2o88
RMSD bond length	0.011
RMSD bond angle	1.389
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.677	20.000	1.480
High resolution limit [Å]	1.400	4.430	1.400
Rmerge	0.055	0.033	0.513
Number of reflections	36431
<I/σ(I)>	22	53.9	4.5
Completeness [%]	95.7	89.4	94.7
Redundancy	9.6	10	8.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	2M Ammonium sulphate, 5% PEG300 , 0.05M LiCl, 0.1M Hepes , pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 298K