2OMA

Crystallographic analysis of a chemically modified triosephosphate isomerase from Trypanosoma cruzi with dithiobenzylamine (DTBA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	113
Detector technology	IMAGE PLATE
Collection date	2006-03-03
Detector	RIGAKU RAXIS IIC
Spacegroup name	P 21 21 21
Unit cell lengths	43.206, 75.337, 146.427
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.450 - 2.150
R-factor	0.199
Rwork	0.196
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tcd
RMSD bond length	0.022
RMSD bond angle	1.914
Data reduction software	CrystalClear
Data scaling software	d*TREK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.450	2.230
High resolution limit [Å]	2.150	2.150
Rmerge	0.093	0.316
Number of reflections	23141
<I/σ(I)>	10.3	3.8
Completeness [%]	91.0	96.8
Redundancy	3.4	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5	291	5 MICROL OF THE PROTEIN SOLUTION WERE MIXED WITH 5 MICROL OF 2 % POLYETHYLENE GLYCOL 400, 0.1 M HEPES, 2.0M AMMONIUM SULFATE, PH 7.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K, PH 7.50. CRYSTAL SOAKED IN DITHIOBENZYLAMINE