4TN4

Crystal structure of ternary complex of Plasmodium vivax SHMT with glycine and a novel pyrazolopyran 33G: (4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclobutyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	100.412, 57.989, 236.955
Unit cell angles	90.00, 89.99, 90.00

Refinement procedure

Resolution	30.000 - 2.200
R-factor	0.2242
Rwork	0.217
R-free	0.28550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4oyt
RMSD bond length	0.009
RMSD bond angle	1.524
Data reduction software	DENZO
Data scaling software	HKL-2000
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.280
High resolution limit [Å]	2.200	4.730	2.200
Rmerge	0.015	0.011	0.065
Total number of observations	151739
Number of reflections	64394
<I/σ(I)>	44.9
Completeness [%]	92.5	93.6	83.9
Redundancy	2.4	2.8	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	297	PEG4000, 0.06-0.12 M NaCl, 0.1 M Tris-HCl pH 8.5