4O4W

Crystal Structure of Trichomonas vaginalis Triosephosphate Isomerase Ile45-Gly 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	46.782, 56.010, 104.754
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.377 - 2.350
R-factor	0.1956
Rwork	0.194
R-free	0.23240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.167
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]	52.377	52.377	2.480
High resolution limit [Å]	2.350	7.430	2.350
Rmerge		0.066	0.340
Total number of observations		2429	9104
Number of reflections	11987
<I/σ(I)>	11.7	8.3	2.2
Completeness [%]	99.6	99.8	98.6
Redundancy	5.7	5.4	5.4

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