7Y1H

Controlling fibrosis using compound with novel binding mode to prolyl-tRNA synthetase 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	71.698, 92.364, 87.504
Unit cell angles	90.00, 108.20, 90.00

Refinement procedure

Resolution	37.900 - 1.990
R-factor	0.208
Rwork	0.207
R-free	0.24260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4k86
RMSD bond length	0.007
RMSD bond angle	1.097
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.20_4438)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.900	2.020
High resolution limit [Å]	1.990	1.990
Rpim	0.028	0.201
Number of reflections	65979	2313
<I/σ(I)>	23.384
Completeness [%]	89.0	63.2
Redundancy	4.1
CC(1/2)		0.613

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	polyethylene glycol 3350, CaCl2