1JQQ

Crystal structure of Pex13p(301-386) SH3 domain

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2000-09-15
Detector	ADSC QUANTUM 4
Wavelength(s)	0.980, 0.980, 0.918
Spacegroup name	C 1 2 1
Unit cell lengths	104.199, 50.441, 74.773
Unit cell angles	90.00, 109.04, 90.00

Refinement procedure

Resolution	10.000 - 2.650
Rwork	0.235
R-free	0.27700
Structure solution method	MAD
RMSD bond length	0.007
RMSD bond angle	1.350 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELXS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	2.710
High resolution limit [Å]	2.650	2.650
Rmerge	0.083	0.292
Number of reflections	10735 *
<I/σ(I)>	11.6	3.6
Completeness [%]	99.1	99.9
Redundancy	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8 *	22. *	Ammonium Sulfate, Bis-Tris-Propane, detergent C12E9 at pH 9.0, VAPOR DIFFUSION, SITTING DROP at 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium sulfate	2.2 (M)
2	1	reservoir	sodium phosphate	0.1 (M)
3	1	reservoir	Bis-Tris-propane	100 (mM)	pH8.0
4	1	reservoir	ethanol	2 (%(v/v))