4IIM

Crystal structure of the Second SH3 Domain of ITSN1 bound with a synthetic peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	41.048, 51.393, 69.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.120 - 1.800
R-factor	0.1902
Rwork	0.188
R-free	0.24290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j3t
RMSD bond length	0.010
RMSD bond angle	1.359
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	MOLREP (11.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.030	0.016	0.345
Number of reflections	13540
<I/σ(I)>	28.7
Completeness [%]	95.8	98.6	93.7
Redundancy	7.6	6.5	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	1.2 M NaCitrate and 0.1 M Tris, pH 8.5, vapor diffusion hanging drop, temperature 291K