4F5A

Triple mutant Src SH2 domain bound to phosphate ion

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	114
Detector technology	IMAGE PLATE
Collection date	2011-04-27
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 61
Unit cell lengths	66.980, 66.980, 46.760
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	58.006 - 1.800
R-factor	0.2072
Rwork	0.205
R-free	0.24510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.482
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.006	27.227	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge		0.034	0.267
Total number of observations		1714	9473
Number of reflections	11161
<I/σ(I)>	27.5	16.9	2.9
Completeness [%]	99.6	89.1	100
Redundancy	5.9	5.1	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	277	0.1 M Tris-HCl, 18% PEG6000, 0.2 M lithium chloride, pH 7.6, vapor diffusion, sitting drop, temperature 277K