5BMX

Crystal structure of T75N mutant of Triosephosphate isomerase from Plasmodium falciparum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2014-11-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.95372
Spacegroup name	P 21 21 21
Unit cell lengths	50.640, 106.720, 179.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	91.750 - 1.800
R-factor	0.1694
Rwork	0.167
R-free	0.21560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1o5x
RMSD bond length	0.020
RMSD bond angle	2.012
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.748	30.583	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge		0.087	0.297
Rmeas	0.124
Rpim	0.044	0.034	0.119
Total number of observations	668294	23856	80908
Number of reflections	88535
<I/σ(I)>	11.3	16.7	4.8
Completeness [%]	97.2	98.7	94.6
Redundancy	7.5	7.7	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	296	28% PEG 1450, 100mM Tris-HCl, 10mM Lithium sulphate, 0.5mM EDTA, 0.5mM DTT, 0.5mM sodium azide