9UDM

Cocrystal structure of human cytosolic phenylalanyl-tRNA synthetase and an inhibitor in the presence of ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 43 21 2
Unit cell lengths	107.904, 107.904, 279.837
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.260 - 3.330
R-factor	0.2222
Rwork	0.219
R-free	0.25570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3l4g
RMSD bond length	0.011
RMSD bond angle	1.415
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.260	3.560
High resolution limit [Å]	3.330	3.330
Rmerge	0.138	1.890
Rmeas	0.149	2.036
Rpim	0.055	0.747
Total number of observations	179381	32375
Number of reflections	25133	4439
<I/σ(I)>	13	1.1
Completeness [%]	99.9
Redundancy	7.1	7.3
CC(1/2)	0.999	0.504

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	1.2 M sodium formate, 0.05 M tris pH 8.5, 8% v/v PEG 500 MME and 8% w/v PEG 20000