4WI1

Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline--tRNA ligase) from Plasmodium falciparum in complex with TCMDC-124506

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-09-18
Detector	RAYONIX MX-225
Wavelength(s)	0.979490
Spacegroup name	C 1 2 1
Unit cell lengths	148.180, 91.340, 110.910
Unit cell angles	90.00, 129.53, 90.00

Refinement procedure

Resolution	40.288 - 1.650
R-factor	0.162
Rwork	0.162
R-free	0.18790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4q15
RMSD bond length	0.007
RMSD bond angle	1.047
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1803))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.049	0.030	0.539
Rmeas	0.056	0.035	0.615
Total number of observations	564551
Number of reflections	133468	1291	9725
<I/σ(I)>	16.31	32.94	3.01
Completeness [%]	97.2	79.4	96.2
Redundancy	4.1		4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	at 21.9mg/ml, incubated with 5mM TCMDC-124506, then 1:1 with Morpheus(B2): 10% PEG-8000, 20% ethylene glycol, 0.1M MES/imidazole, pH=6.5, 0.03M each magnesium chloride, calcium chloride