8DQG

Crystal structure of pyrrolysyl-tRNA synthetase from Methanomethylophilus alvus engineered for acridone amino acid (RS1) bound to AMPPNP and acridone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2021-10-29
Detector	ADSC QUANTUM 315
Wavelength(s)	.976
Spacegroup name	I 4
Unit cell lengths	110.953, 110.953, 113.587
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.470 - 1.490
R-factor	0.1376
Rwork	0.136
R-free	0.16110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jp2
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.470	45.470	1.520
High resolution limit [Å]	1.490	8.160	1.490
Rmerge	0.067	0.027	2.407
Rmeas	0.070	0.029	2.519
Rpim	0.019	0.009	0.736
Total number of observations	1445259	8125	63900
Number of reflections	111755	700	5504
<I/σ(I)>	20.1	74.7	1.1
Completeness [%]	100.0	98.8	100
Redundancy	12.9	11.6	11.6
CC(1/2)	1.000	0.998	0.386

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	PEG 3350, Sodium citrate tribasic dihydrate, magnesium chloride