8DQH

Crystal structure of pyrrolysyl-tRNA synthetase from Methanomethylophilus alvus engineered for acridone amino acid (RS1) bound to ATP and acridone after 24 hours of crystal growth

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	110.862, 110.862, 113.556
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.440 - 1.520
R-factor	0.1658
Rwork	0.165
R-free	0.17700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jp2
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.440	45.440	1.550
High resolution limit [Å]	1.520	8.330	1.520
Rmerge	0.071	0.036	2.802
Rmeas	0.074	0.037	2.907
Rpim	0.020	0.010	0.774
Total number of observations	1496426	8695	72630
Number of reflections	105102	663	5161
<I/σ(I)>	20.4	69.4	1
Completeness [%]	100.0	98.7	100
Redundancy	14.2	13.1	14.1
CC(1/2)	1.000	0.999	0.359

Crystallization Conditions

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