8DQJ

Crystal structure of pyrrolysyl-tRNA synthetase from Methanomethylophilus alvus engineered for acridone amino acid (AST) bound to ATP 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	110.722, 110.722, 114.157
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.120 - 1.540
R-factor	0.1715
Rwork	0.170
R-free	0.19300
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]	35.120	35.120	1.570
High resolution limit [Å]	1.540	8.430	1.540
Rmerge	0.099	0.046	2.501
Rmeas	0.103	0.049	2.604
Rpim	0.029	0.014	0.717
Total number of observations	1312985	7444	64735
Number of reflections	101330	632	4993
<I/σ(I)>	10.6	29.5	1.1
Completeness [%]	100.0	97.8	100
Redundancy	13	11.8	13
CC(1/2)	0.999	0.997	0.348

Crystallization Conditions

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