6NAB

Crystal structure of prolyl-tRNA synthetase from Naegleria fowleri in complex with proline and adenosine monophophsphate (AMP)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2018-07-14
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	C 1 2 1
Unit cell lengths	156.930, 66.100, 112.980
Unit cell angles	90.00, 102.03, 90.00

Refinement procedure

Resolution	38.372 - 2.000
R-factor	0.1522
Rwork	0.151
R-free	0.19160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hvcAB as per MoRDa
RMSD bond length	0.007
RMSD bond angle	0.843
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SIMBAD
Refinement software	PHENIX ((dev_3339))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.372	38.372	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.080	0.031	0.495
Rmeas	0.094	0.036	0.606
Total number of observations	279947
Number of reflections	76263	900	5333
<I/σ(I)>	12.78	35.68	2.24
Completeness [%]	99.4	96.6	94.4
Redundancy	3.671	3.39	2.823
CC(1/2)	0.997	0.998	0.739

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Anatrace TOP86 screen, condition D7: 200mM Ammonium sulfate, 30% PEG 8000: NAFOA.18681.a.B2.PW37988 at 22.6mg/ml + 5mM CaCl2: cryo 15% EG: tray 287001 d7: puck XFD3-8