1IS0

Crystal Structure of a Complex of the Src SH2 Domain with Conformationally Constrained Peptide Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	200
Detector technology	IMAGE PLATE
Detector	RIGAKU
Spacegroup name	P 21 21 21
Unit cell lengths	58.355, 56.501, 69.305
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 * - 1.900
R-factor	0.236
Rwork	0.236
R-free	0.26700 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.800
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000 *
High resolution limit [Å]	1.900
Rmerge	0.031 *	0.110 *
Total number of observations	101439 *
Number of reflections	18121 *
Completeness [%]	97.0 *	95.3 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	295	53% MPD, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	40 (mg/ml)
2	1	reservoir	MPD	50 (%)
3	1	reservoir	HEPES	0.1 (M)	pH8.0