4OLF

Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline--tRNA ligase)from Plasmodium falciparum in complex with Halofuginone and AMPPNP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-01-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.977408
Spacegroup name	P 31 2 1
Unit cell lengths	106.550, 106.550, 186.160
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.237 - 2.900
R-factor	0.1994
Rwork	0.198
R-free	0.23630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ncx
RMSD bond length	0.011
RMSD bond angle	1.482
Data scaling software	XSCALE
Phasing software	PHASER (2.5.5)
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.980
High resolution limit [Å]	2.900	12.970	2.900
Rmerge	0.046	0.017	0.558
Number of reflections	27391	342	2035
<I/σ(I)>	23.56	59.3	3.13
Completeness [%]	98.4	90.5	99
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	Protein incubated with 4mM each of AMPPnP, halofuginone, B-ME, and MgCl2 for 5min, then added 1 to 1 with Wiz3/4(h5)- 20%PEG-8000, 0.1M HEPES/NaOH, pH=7.5, 10% isopropanol, 0.2M AmSO4, cryoprotected with 20%EG, VAPOR DIFFUSION, SITTING DROP, temperature 289K