2OZ5

Crystal structure of Mycobacterium tuberculosis protein tyrosine phosphatase PtpB in complex with the specific inhibitor OMTS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2006-10-06
Detector	ADSC QUANTUM 4
Wavelength(s)	1.1159
Spacegroup name	P 21 21 21
Unit cell lengths	74.396, 72.488, 96.064
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.000
R-factor	0.192
Rwork	0.189
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.511
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.034	0.021	0.090
Number of reflections	34740
<I/σ(I)>	16.5
Completeness [%]	97.1	100	80.8
Redundancy	3.6	4	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	0.1M Ammonium acetate, 0.1M Bis-Tris pH5.5 17% PEG 10,000 0.5% beta-octylgucoside, VAPOR DIFFUSION, SITTING DROP, temperature 291K