4ZZ9

Crystal structure of T75S mutant of Triosephosphate isomerase from Plasmodium falciparum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-04-15
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.541
Spacegroup name	P 1 21 1
Unit cell lengths	39.230, 76.540, 74.940
Unit cell angles	90.00, 98.27, 90.00

Refinement procedure

Resolution	74.160 - 1.810
R-factor	0.17823
Rwork	0.175
R-free	0.23686
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1o5x
RMSD bond length	0.018
RMSD bond angle	1.760
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.161	38.270	1.900
High resolution limit [Å]	1.805	5.710	1.800
Rmerge		0.057	0.480
Rmeas	0.114
Rpim	0.054	0.031	0.268
Total number of observations	174650	5661	23676
Number of reflections	40317
<I/σ(I)>	10.1	18.4	2.8
Completeness [%]	99.9	99.8	99.5
Redundancy	4.3	4.3	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	296	22% PEG 1450, 100 mM HEPES buffer, 10 mM Calcium chloride, 0.5 mM EDTA, 0.5 mM DTT, 0.5 mM sodium azide