3QKP

Protein Tyrosine Phosphatase 1B - Apo W179F mutant with open WPD-loop

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-07-10
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	88.282, 88.282, 104.535
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.227 - 2.050
R-factor	0.2061
Rwork	0.204
R-free	0.24520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2CM2 with the active site water molecules removed
RMSD bond length	0.008
RMSD bond angle	1.104
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.120
High resolution limit [Å]	2.050	4.420	2.050
Rmerge	0.103	0.034	0.649
Number of reflections	29808
<I/σ(I)>	10.5
Completeness [%]	98.7	99.2	97.8
Redundancy	5.9	5.9	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	2uL of protein solution (12 mg/mL PTP1B W179F in 10 mM Tris pH 7.5, 25 mM NaCl, 0.2 mM EDTA and 3 mM DTT), 0.5 uL sucrose 30 % (w/v) and 3 uL of precipitant solution (0.1 M Hepes pH 7.5, 0.2 M magnesium acetate and 15-20 % polyethylene glycol 8000). The well solution was 500 uL of precipitant solution., vapor diffusion, sitting drop, temperature 277K