9WEB

Plasmodium vivax aspartyl-tRNA synthetase in complex with AMP, Pyrophosphate, MOPSO and Hexanetriol

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	2022-04-27
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	P 61 2 2
Unit cell lengths	138.698, 138.698, 272.854
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.935 - 2.541
R-factor	0.1685
Rwork	0.166
R-free	0.20890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	9m5m
RMSD bond length	0.012
RMSD bond angle	1.220
Data reduction software	xia2
Data scaling software	Aimless (0.8.2)
Phasing software	PHASER
Refinement software	PHENIX ((1.15rc1_3423: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.935	2.620
High resolution limit [Å]	2.540	2.540
Rmerge	0.104	0.829
Rmeas	0.106	0.840
Rpim	0.016	0.130
Total number of observations		174964
Number of reflections	51764	4361
<I/σ(I)>	34.1	6.5
Completeness [%]	99.8
Redundancy	40.3	40.1
CC(1/2)	1.000	0.952

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	Morpheus II-C2: 0.1 M Buffer System 4 pH 6.5 (MOPSO, Bis-Tris), 32.5 Precipitant Mix 6 (25% w/v PEG 4000, 40% w/v 1,2,6-Hexanetriol) and 4 mM Alkalis (0.01 M Rubidium chloride, 0.01 M Strontium acetate, 0.01 M Cesium acetate, 0.01 M Barium acetate)