3LX3

Plasmodium vivax 6-pyruvoyltetrahydropterin synthase (PTPS) in complex with xanthopterin

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	2009-06-18
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.9795
Spacegroup name	H 3 2
Unit cell lengths	131.358, 131.358, 73.577
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.120 - 1.550
R-factor	0.15
Rwork	0.149
R-free	0.16700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2a0s A chain
RMSD bond length	0.016
RMSD bond angle	1.676
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (refmac_5.5.0106)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.610
High resolution limit [Å]	1.550	1.550
Rmerge	0.057	0.762
Number of reflections	35343
<I/σ(I)>	12.8	1.8
Completeness [%]	99.6	96.3
Redundancy	9	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	298	2 ul 5 mg/ml protein (refolded in SGPP buffer + 0.01 mM Zn2+) mixed with 1 ul 0.1 M sodium acetate (pH 5.2), 24% PEG 3350, 10 mM MgCl2, 1 mM TCEP, 2 mM xanthopterin; cryoprotected by 3 sec dip in 96 mM sodium acetate (pH 5.2), 24% PEG 3350, 134 mM NaCl, 20% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 298K