6UYH

Crystal structure of prolyl-tRNA synthetase from Naegleria fowleri in complex with halofuginone and AMPPNP

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	2019-10-23
Detector	RAYONIX MX-300
Wavelength(s)	0.9785
Spacegroup name	C 1 2 1
Unit cell lengths	157.290, 66.540, 112.560
Unit cell angles	90.00, 101.74, 90.00

Refinement procedure

Resolution	42.660 - 1.750
R-factor	0.155
Rwork	0.154
R-free	0.18000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nab
RMSD bond length	0.006
RMSD bond angle	0.826
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17RC1_3602)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.800
High resolution limit [Å]	1.750	7.830	1.750
Rmerge	0.052	0.023	0.517
Rmeas	0.060	0.027	0.592
Number of reflections	114792	1356	8431
<I/σ(I)>	15.69	38.5	2.52
Completeness [%]	99.9	98.3	99.9
Redundancy	4.173	3.902	4.203
CC(1/2)	0.999	0.999	0.813

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	NafoA.18681.a.B2.PW37988 at 34 mg/ml, incubated with 2 mM MgCl2, AMPPNP, halofuginone, mixed 1:1 with MCSG1(a6): 25% (w/v) PEG-3350, 0.1 M Bis-Tris/HCl, pH = 5.5, 0.2 M ammonium sulfate, cryoprotected with ethlyene glycol. Barcode: 310518a6, puck: xux0-7.