5F9Y

Crystal Structure of Prolyl-tRNA Synthetase from Cryptosporidium parvum complexed with L-Proline and AMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-30
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	90.870, 110.140, 127.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.611 - 2.800
R-factor	0.2156
Rwork	0.214
R-free	0.24340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hvc
RMSD bond length	0.002
RMSD bond angle	0.511
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (dev_2219)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.870
High resolution limit [Å]	2.800	12.520	2.800
Rmerge	0.083	0.023	0.582
Rmeas	0.091	0.026	0.635
Total number of observations	199297
Number of reflections	32278	418	2333
<I/σ(I)>	19.67	52.18	3.52
Completeness [%]	99.9	95.2	100
Redundancy	6.2

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 3 mM MgCl2, L-proline, and AMPPNP, then mixed 1:1 with Morpheus(c5): 10% (w/v) PEG-20,000, 20% (w/v) PEG MME 550, 0.1 M MOPS/ HEPES-Na, pH = 7.5, 0.03 M each sodium nitrate, disodium hydrogen phosphate, ammonium sulfate