7U0R

Crystal structure of Methanomethylophilus alvus PylRS(N166A/V168A) complexed with meta-trifluoromethyl-2-benzylmalonate and AMP-PNP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.11583
Spacegroup name	I 4
Unit cell lengths	108.958, 108.958, 112.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.370 - 1.800
R-factor	0.1817
Rwork	0.180
R-free	0.21140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jp2
RMSD bond length	0.011
RMSD bond angle	1.104
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.370	1.867
High resolution limit [Å]	1.800	1.803
Number of reflections	57972	4659
<I/σ(I)>	18.75
Completeness [%]	95.0	66.69
Redundancy	1.997
CC(1/2)	1.000	0.106

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	291.15	10 mM Tris-HCl pH 7.4, 26% polyethylene glycol 3350, 100 mM meta-trifluoromethyl-2-benzylmalonate