5F9Z

Crystal Structure of Prolyl-tRNA Synthetase from Cryptosporidium parvum complexed with Halofuginone and AMPPNP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2015-09-09
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	89.400, 108.720, 126.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.611 - 2.400
R-factor	0.2087
Rwork	0.207
R-free	0.23410
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5f9y
RMSD bond length	0.002
RMSD bond angle	0.486
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (dev_2219)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.460
High resolution limit [Å]	2.400	10.730	2.400
Rmerge	0.105	0.025	0.573
Rmeas	0.119	0.029	0.662
Total number of observations	205387
Number of reflections	48156	619	3420
<I/σ(I)>	11.07	36.3	2.6
Completeness [%]	98.4	95.4	95.5
Redundancy	4.3		3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	CrpaA.18681.a.B3.PW37711 at 21.5 mg/mlprotein was incubated with 4 mM MgCl2, halofuginone, and AMPPNP, then mixed 1:1 with Top96(a5):0.1 M HEPES:NaOH, pH = 7.5, 20% (w/v) PEG-4000, 10% (v/v) 2-propanol, harvested with 20% ethylene glycol4 mM MgCl2, halofuginone, and AMPPNP, then mixed 1:1 with Top96(a5):0.1 M HEPES:NaOH, pH = 7.5, 20% (w/v) PEG-4000, 10% (v/v) 2-propanol, harvested with 20% ethylene glycol