4O57

Crystal Structure of Trichomonas vaginalis Triosephosphate Isomerase Ile45-Tyr mutant (Tvag_497370)

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
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9791
Spacegroup name	P 2 21 21
Unit cell lengths	47.285, 56.346, 106.308
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.329 - 1.793
R-factor	0.1784
Rwork	0.177
R-free	0.20610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.442
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]	35.436	35.436	1.880
High resolution limit [Å]	1.780	5.630	1.780
Rmerge		0.029	0.332
Total number of observations		6634	21819
Number of reflections	27186
<I/σ(I)>	19.1	21.4	2.3
Completeness [%]	97.2	96.9	81.7
Redundancy	7.7	6.8	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	294	0.2M Ammonium acetate, 0.1M Sodium citrate, 30% PEG 4000, pH 5.6, vapor diffusion, hanging drop, temperature 294K