3S9K

Crystal structure of the Itk SH2 domain.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2005-05-24
Detector	NOIR-1
Wavelength(s)	1.2398
Spacegroup name	I 2 2 2
Unit cell lengths	53.640, 57.360, 83.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.223 - 2.354
R-factor	0.2375
Rwork	0.233
R-free	0.28270
RMSD bond length	0.009
RMSD bond angle	1.263
Data reduction software	d*TREK (9.4LDz)
Data scaling software	d*TREK (9.4LDz)
Phasing software	PHASER (1.3.2)
Refinement software	PHENIX (1.7.2_869)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.246	47.220	2.430
High resolution limit [Å]	2.350	5.060	2.350
Rmerge	0.094	0.070	0.347
Total number of observations		3113	2342
Number of reflections	5487
<I/σ(I)>	10.3	20.5	4.1
Completeness [%]	97.8	93.5	93.1
Redundancy	5.34	5.25	4.42

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.3	298	0.1 M Sodium citrate, 10 % iso-propanol, 20 % w/v PEG 4000, 2 mM DTT with 12.5 mM Glycyl-glycyl-glycine as an additive, pH 5.3, VAPOR DIFFUSION, HANGING DROP, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	5.3	298	0.1 M Sodium citrate, 10 % iso-propanol, 20 % w/v PEG 4000, 2 mM DTT with 12.5 mM Glycyl-glycyl-glycine as an additive, pH 5.3, VAPOR DIFFUSION, HANGING DROP, temperature 298K