4O50

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-04-06
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5419
Spacegroup name	P 2 21 21
Unit cell lengths	46.887, 56.817, 106.763
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.382 - 1.950
R-factor	0.1568
Rwork	0.154
R-free	0.20460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.397
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]	53.382	53.382	2.060
High resolution limit [Å]	1.950	6.170	1.950
Rmerge		0.024	0.348
Total number of observations		4843	22049
Number of reflections	21518
<I/σ(I)>	17.6	22.3	2.2
Completeness [%]	100.0	99.9	100
Redundancy	7.2	6.2	7.2

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