8C49

Crystal structure of pyrrolysyl-tRNA synthetase from Methanomethylophilus alvus engineered for 3-Methyl-L-histidine, bound to AMPPNP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-30
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 61
Unit cell lengths	59.932, 59.932, 263.231
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	51.900 - 1.820
R-factor	0.1952
Rwork	0.195
R-free	0.20940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jp2
RMSD bond length	0.002
RMSD bond angle	0.564
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.900	1.885
High resolution limit [Å]	1.820	1.820
Rmerge	0.209
Number of reflections	47516	4638
<I/σ(I)>	9.02	1.13
Completeness [%]	99.7
Redundancy	21.1
CC(1/2)	0.997	0.759

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M Magnesium chloride hexahydrate, 0.1 M tris, pH = 8, 25% (v/v) PEG Smear High, 10% glycerol