3M0N

Plasmodium vivax 6-pyruvoyltetrahydropterin synthase (PTPS), E37A catalytic residue mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-02-04
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.9795
Spacegroup name	H 3 2
Unit cell lengths	131.750, 131.750, 74.240
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.300 - 1.900
R-factor	0.198
Rwork	0.196
R-free	0.22500
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3lx3 ligand removed and with E37 mutated to A
RMSD bond length	0.010
RMSD bond angle	1.243
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC (5.5.0106)
Refinement software	REFMAC (refmac_5.5.0106)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.079	0.683
Number of reflections	19474
<I/σ(I)>	12.9	2.4
Completeness [%]	99.8	100
Redundancy	9.3	9.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	298	2 ul 25 mg/ml protein (in SGPP buffer) mixed with 2 ul 0.1 M sodium acetate (pH 5.2), 28% PEG 3350, 5 mM DTT; cryoprotected by 5 sec dip in 96 mM sodium acetate (pH 5.2), 24% PEG 3350, 134 mM NaCl, 20% glycerol, vapor diffusion, hanging drop, temperature 298K