8RIS

Computationally redesigend variant of Pyrrolysyl-tRNA Synthetase (Y306A)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-26
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.873128
Spacegroup name	P 64
Unit cell lengths	104.306, 104.306, 70.807
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.170 - 2.700
R-factor	0.218
Rwork	0.217
R-free	0.24380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.001
RMSD bond angle	0.402
Data reduction software	autoPROC
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.170	2.797
High resolution limit [Å]	2.700	2.700
Rmerge	0.217	3.112
Rmeas	0.223	3.239
Rpim	0.050	0.756
Number of reflections	12180	1207
<I/σ(I)>	12.17	0.97
Completeness [%]	99.9	99.92
Redundancy	19.3	18.2
CC(1/2)	0.998	0.514

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.9	293	0.05M L-Arginine, 0.05M L-Glutamic acid monosodium salt hydrate, 28% v/v PEG Smear Broad, 5% v/v Glycerol, drop ratio 1:1