4J9H

Crystal structure of the ABL-SH3 domain complexed with the designed high-affinity peptide ligand P7 at pH 8

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	2011-01-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97
Spacegroup name	P 32
Unit cell lengths	86.553, 86.553, 45.261
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.522 - 1.700
R-factor	0.1605
Rwork	0.158
R-free	0.20940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2o88
RMSD bond length	0.003
RMSD bond angle	0.920
Data reduction software	XDS
Data scaling software	Aimless (0.1.26)
Phasing software	PHASER
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.957	19.520	1.730
High resolution limit [Å]	1.700	8.830	1.700
Rmerge	0.059	0.017	0.501
Total number of observations		1128	9432
Number of reflections	41520
<I/σ(I)>	18.2	48	3.1
Completeness [%]	99.4	91.3	98.6
Redundancy	4.1	4.2	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	288	2M ammonium sulphate, 10% glicerol and 0.1 M Tris-HCl , pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 288K