5BNK

Crystal structure of T75C 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 1 21 1
Unit cell lengths	39.360, 76.880, 74.480
Unit cell angles	90.00, 97.79, 90.00

Refinement procedure

Resolution	73.790 - 1.800
R-factor	0.2087
Rwork	0.206
R-free	0.25810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1o5x
RMSD bond length	0.018
RMSD bond angle	1.850
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]	73.792	33.037	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge		0.024	0.593
Rmeas	0.066
Rpim	0.032	0.013	0.336
Total number of observations	167317	5230	24014
Number of reflections	40771
<I/σ(I)>	12.6	28.9	2.2
Completeness [%]	100.0	98.6	100
Redundancy	4.1	4	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	296	16% PEG 1450, 100mM HEPES, 10 mM calcium chloride, 0.5 mM EDTA, 0.5 mM DTT, 0.5 mM sodium azide