4J9G

Crystal structure of the ABL-SH3 domain complexed with the designed high-affinity peptide ligand P7 at pH7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-07-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97951
Spacegroup name	P 32 2 1
Unit cell lengths	86.309, 86.309, 45.236
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.701 - 1.800
R-factor	0.2084
Rwork	0.206
R-free	0.24410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2o88
RMSD bond length	0.013
RMSD bond angle	1.394
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]	74.746	45.240	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.069	0.036	0.543
Total number of observations		926	2617
Number of reflections	17945
<I/σ(I)>	14.2	27.1	2.5
Completeness [%]	98.1	97.7	68.6
Redundancy	6.2	5.4	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	2M ammonium sulphate, 50 mM Litium Formiate, 10% glicerol, and 0.1 M MOPS , pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 298K