4YDQ

Crystal Structure of Prolyl-tRNA Synthetase (PRS) from Plasmodium falciparum in complex with Halofuginone and AMPPNP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-08-08
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	81.026, 88.929, 86.295
Unit cell angles	90.00, 96.71, 90.00

Refinement procedure

Resolution	27.820 - 2.300
R-factor	0.1862
Rwork	0.184
R-free	0.23240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4twa
RMSD bond length	0.010
RMSD bond angle	1.275
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (phenix.refine: 1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.090	0.052	0.501
Total number of observations	314774
Number of reflections	54085
<I/σ(I)>	10.2
Completeness [%]	99.5	98.9	95
Redundancy	5.8	6	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M Bis-Tris pH 6.5, 2 % (v/v) Tacsimate pH 5.0 and 12 % (w/v) Polyethylene glycol 3,350.