4WJE

Crystal structure of Trichomonas vaginalis triosephosphate isomerase V45A at 1.3 Angstroms

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-30
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	56.642, 106.784, 47.095
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.138 - 1.285
R-factor	0.1728
Rwork	0.172
R-free	0.18740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qst
RMSD bond length	0.008
RMSD bond angle	1.205
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.140	50.000	1.310
High resolution limit [Å]	1.285	3.500	1.290
Rmerge	0.097	0.041
Total number of observations	562511
Number of reflections	73090
<I/σ(I)>	8.4
Completeness [%]	99.8	95.9	100
Redundancy	7.7	6.7	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	294.15	0.16 M NaOAc, 0.08 M Sodium cacodylate, 14.4% PEG, 20% Glycerol