4Q0E

Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-L-glutamic acid.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	77
Detector technology	CCD
Collection date	2013-10-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	C 1 2 1
Unit cell lengths	213.629, 115.540, 217.973
Unit cell angles	90.00, 94.56, 90.00

Refinement procedure

Resolution	48.054 - 2.780
R-factor	0.2551
Rwork	0.255
R-free	0.27030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ky8
RMSD bond length	0.004
RMSD bond angle	0.730
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.810
High resolution limit [Å]	2.760	7.480	2.760
Rmerge	0.132	0.068	0.522
Number of reflections	124124
<I/σ(I)>	12.8
Completeness [%]	94.1	98.7	94.2
Redundancy	3.5	3.7	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	12% (w/v) PEG 6000, 60 mM ammonium sulfate, 200 mM lithium sulfate, and 100 mM Tris pH 8.0. ChTS-DHFR enzyme (approximately 7 mg/ml) with 1 mM NADPH, 1 mM FdUMP and 0.5 mM inhibitor., VAPOR DIFFUSION, HANGING DROP, temperature 298K