4O53

Crystal Structure of Trichomonas vaginalis Triosephosphate Isomerase Ile45-Leu 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	46.891, 55.954, 105.157
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.396 - 2.000
R-factor	0.1679
Rwork	0.165
R-free	0.21970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.334
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]	55.954	55.954	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge		0.040	0.151
Total number of observations		3303	12609
Number of reflections	19121
<I/σ(I)>	18.8	11.2	4.7
Completeness [%]	98.9	98	96.6
Redundancy	5.2	4.9	4.7

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