4NCX

Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline--tRNA ligase) from Plasmodium falciparum 3D7

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	2013-10-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9786
Spacegroup name	C 1 2 1
Unit cell lengths	147.960, 91.380, 110.840
Unit cell angles	90.00, 129.48, 90.00

Refinement procedure

Resolution	46.460 - 1.850
R-factor	0.1709
Rwork	0.169
R-free	0.20640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hvc
RMSD bond length	0.013
RMSD bond angle	1.511
Data scaling software	XSCALE
Phasing software	PHASER (2.5.5)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.049	0.021	0.491
Number of reflections	96638	1075	7094
<I/σ(I)>	19.36	48.57	3.11
Completeness [%]	99.2	92.5	99.2
Redundancy	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	Morpheus(b2): 0.1M each MES, Imidazole, pH 6.5, 0.09M each NaF, NaBr, NaI, 30% ethylene glycol, PEG-8000 and 5mM L-Proline, 5mM ATP, VAPOR DIFFUSION, SITTING DROP, temperature 289K