4O4V

Crystal Structure of Trichomonas vaginalis Triosephosphate Isomerase Tvag_497370 (Ile-45 variant)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-31
Wavelength(s)	0.9786
Spacegroup name	P 2 21 21
Unit cell lengths	47.220, 56.750, 107.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.064 - 1.230
R-factor	0.1457
Rwork	0.145
R-free	0.15640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.476
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (dev_1396)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	23.064	23.064	1.300
High resolution limit [Å]	1.230	3.890	1.230
Rmerge		0.053	0.489
Total number of observations		11486	68709
Number of reflections	84500
<I/σ(I)>	11.5	11.3	1.1
Completeness [%]	99.5	88.2	100
Redundancy	5.6	4.5	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	294	0.2M Calcium acetate, 0.1M Sodium cacodylate, 18% PEG 8000, pH 6.5, vapor diffusion, hanging drop, temperature 294K