1KC2

structure of the triple (Lys(beta)D3Ala, Asp(beta)C8Ala, AspCD2Ala) mutant of the Src SH2 domain bound to the PQpYEEIPI peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Spacegroup name	I 4 2 2
Unit cell lengths	62.447, 62.447, 133.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 * - 2.100
R-factor	0.229
Rwork	0.229
R-free	0.26900 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	24.500 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000 *
High resolution limit [Å]	2.100 *	2.100 *
Rmerge	0.051 *	0.153 *
Total number of observations	166051 *
Number of reflections	8048 *
Completeness [%]	98.4 *	97.9 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	70 (mg/ml)
2	1	reservoir	ammonium sulfate	1.8 (M)
3	1	reservoir	MES	0.1 (M)	pH6.0
4	1	reservoir		0.1 (M)