1BBZ

CRYSTAL STRUCTURE OF THE ABL-SH3 DOMAIN COMPLEXED WITH A DESIGNED HIGH-AFFINITY PEPTIDE LIGAND: IMPLICATIONS FOR SH3-LIGAND INTERACTIONS

Experimental procedure

Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7B
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	1996-10
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	46.680, 73.790, 80.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 1.650
R-factor	0.205
Rwork	0.205
R-free	0.26600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1abo
RMSD bond length	0.010
RMSD bond angle	1.678
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.300	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.058	0.580
Total number of observations	226846 *
Number of reflections	34430 *
<I/σ(I)>	15.1	1.9
Completeness [%]	99.7	98.4
Redundancy	6.59	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	3.1		CRYSTALS WITH DIMENSIONS 0.25X0.25X0.25 MM3 WERE OBTAINED AT ROOM TEMPERATURE BY VAPOUR DIFFUSION AGAINST A RESERVOIR CONTAINING 0.1 M CITRIC ACID PH 3.1, 2 M AMMONIUM SULPHATE, 0.2 M SODIUM CHLORIDE, AND 1MM DTT/EDTA. THE HANGING DROP CONTAINED 1:1 RATIO OF RESERVOIR AND PROTEIN-PEPTIDE SOLUTIONS., vapor diffusion

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	citric acid	0.1 (M)
2	1	reservoir	ammonium sulfate	2 (M)
3	1	reservoir		0.2 (M)
4	1	reservoir	dithiothreitol	1 (mM)
5	1	reservoir	EDTA	1 (mM)