4ROJ

Crystal Structure of the VAV2 SH2 domain in complex with TXNIP phosphorylated peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-01-29
Detector	RIGAKU RAXIS
Wavelength(s)	1.5418
Spacegroup name	P 61 2 2
Unit cell lengths	99.764, 99.764, 160.946
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.060 - 1.950
R-factor	0.1871
Rwork	0.186
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bmb
RMSD bond length	0.016
RMSD bond angle	1.681
Data reduction software	XDS
Data scaling software	Aimless (0.2.17)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.060	38.060	2.000
High resolution limit [Å]	1.950	8.940	1.950
Rmerge	0.092	0.010	0.010
Total number of observations		6971	50334
Number of reflections	35154
<I/σ(I)>	25.9	60.3	3.9
Completeness [%]	99.9	98.8	99.4
Redundancy	20.7	15.3	20.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	30% PEG550-MME, 0.1 M ammonium sulfate, 0.1 M cacodylate pH 6.5, vapor diffusion, sitting drop, temperature 293K