3QST

Crystal structure of Trichomonas vaginalis triosephosphate isomerase TVAG_096350 gene (Val-45 variant)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-002+
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-08-20
Detector	RIGAKU RAXIS IV++
Spacegroup name	P 2 21 21
Unit cell lengths	46.810, 56.220, 105.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.803 - 1.750
R-factor	0.159
Rwork	0.158
R-free	0.18580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.149
Data reduction software	MOSFLM
Data scaling software	d*TREK
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.803	24.803	1.840
High resolution limit [Å]	1.750	5.530	1.750
Rmerge	0.035	0.022	0.109
Total number of observations		7799	34565
Number of reflections	28178
<I/σ(I)>	43.8	23.2	6.9
Completeness [%]	98.1	99	95.9
Redundancy	8.7	7.6	8.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	294.15	0.2 M Calcium acetate; 0.1 M Sodium cacodylate; 18% PEG 8000, pH 6.5, vapor diffusion, hanging drop, temperature 294.15K