3JS5

Crystal structure of protein tyrosine phosphatase from Entamoeba histolytica with Hepes in the active site. High resolution, alternative crystal form with 1 molecule in asymmetric unit

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-31
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	38.433, 60.195, 72.229
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.240 - 1.940
R-factor	0.169
Rwork	0.167
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ido
RMSD bond length	0.009
RMSD bond angle	1.087
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.020
High resolution limit [Å]	1.940	1.940
Rmerge	0.066	0.198
Number of reflections	12697
<I/σ(I)>	19.6	4.7
Completeness [%]	97.9	84.9
Redundancy	4.4	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	PACT screen condition E6, 20% PEG 3350, 0.2 M sodium formate. 0.4:0.4 microliter drops. 31.7 mg/mL protein in 25 mM Hepes pH 7.0, 0.3 M NaCl, 10% Glycerol, 2 mM DTT. Crystal tracking ID 204749e6, expression tag not removed prior to crystallization, VAPOR DIFFUSION, SITTING DROP, temperature 289K