7Y3S

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	71.897, 92.017, 87.326
Unit cell angles	90.00, 108.16, 90.00

Refinement procedure

Resolution	41.250 - 2.600
R-factor	0.2057
Rwork	0.203
R-free	0.24950
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	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.099	0.045	0.378
Rmeas	0.111	0.048	0.449
Rpim	0.047	0.018	0.237
Total number of observations	154299
Number of reflections	32759	1722	1604
<I/σ(I)>	8.2
Completeness [%]	98.1	99.5	94.9
Redundancy	4.7	6.3	3.1
CC(1/2)		0.998	0.342

Crystallization Conditions

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