7ROT

Plasmodium falciparum tyrosyl-tRNA synthetase, S234C mutant, in complex with ML901-Tyr

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	138.188, 47.679, 140.630
Unit cell angles	90.00, 94.45, 90.00

Refinement procedure

Resolution	46.740 - 2.200
R-factor	0.207
Rwork	0.205
R-free	0.23770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ror
RMSD bond length	0.004
RMSD bond angle	0.571
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.330	2.270
High resolution limit [Å]	2.200	2.200
Rmeas	0.115	1.196
Rpim	0.061	0.621
Number of reflections	46975	4078
<I/σ(I)>	8.5	1.6
Completeness [%]	99.9
Redundancy	6.8
CC(1/2)	0.998	0.854

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	2.25 M sodium malonate, pH 6.5, 2 mM TCEP