6II7

Crystal structure of Plasmodium falciparum adenosine deaminase C27Q+L227I mutant co-complexed with Zn ion, hypoxanthine and inosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Cu FINE FOCUS
Temperature [K]	100
Detector technology	CCD
Collection date	2013-09-19
Detector	Nonius Kappa CCD
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	48.605, 62.553, 126.703
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.480
R-factor	0.1762
Rwork	0.173
R-free	0.23880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pgf
RMSD bond length	0.010
RMSD bond angle	1.552
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.570
High resolution limit [Å]	2.480	5.340	2.480
Rmerge	0.057	0.046	0.173
Number of reflections	14322	1545	1399
<I/σ(I)>	17.3
Completeness [%]	99.8	98.7	99.4
Redundancy	4.8	5.7	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	5	294	0.1M MMT buffer pH 5.0, 25% PEG w/v 1500