7OT2

Human Prolyl-tRNA Synthetase in Complex with L-proline and Compound 4j

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000021
Spacegroup name	P 1 21 1
Unit cell lengths	72.017, 92.839, 87.933
Unit cell angles	90.00, 108.99, 90.00

Refinement procedure

Resolution	54.910 - 2.480
R-factor	0.1966
Rwork	0.194
R-free	0.25340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vad
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	83.150	83.150	2.470
High resolution limit [Å]	2.340	7.400	2.340
Rmerge	0.073	0.035	1.364
Rmeas	0.079	0.038	1.469
Rpim	0.030	0.014	0.541
Total number of observations	313140	9803	48599
Number of reflections	45957	1494	6703
<I/σ(I)>	12.3	37.4	1.3
Completeness [%]	99.2	97.9	99.5
Redundancy	6.8	6.6	7.3
CC(1/2)	0.999	0.999	0.720

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7.5	293	The purified protein at 30 mg/mL in 10 mM Tris pH 7, 100 mM NaCl, 2.5 mM 2-mercaptoethanol was incubated with 10 mM L-proline, 2 mM compound and 12% (v/v) DMSO on ice for 1 hr. Crystals were grown in a Terasaki Microbatch plate by mixing 1 uL the pre-mix with 1 uL of reservoir solution containing 0.25-0.4 M SrCl2, 15-20% (v/v) PEG3350 and 100 mM HEPES pH 7.5. The drops were covered with paraffin oil. Crystals were flash frozen in liquid nitrogen directly from the plate.