7Y1W

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	2018-10-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	71.556, 92.147, 86.728
Unit cell angles	90.00, 108.77, 90.00

Refinement procedure

Resolution	33.220 - 2.500
R-factor	0.2329
Rwork	0.229
R-free	0.28880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4k88
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.20_4438)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.058	0.032	0.355
Rmeas	0.069	0.038	0.470
Rpim	0.038	0.019	0.305
Total number of observations	87107
Number of reflections	32554	1558	1371
<I/σ(I)>	23.7
Completeness [%]	88.4	81.7	74.2
Redundancy	2.7	3.4	1.6
CC(1/2)		0.997	0.501

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG3350, CaCl2