5ZH3

CRYSTAL STRUCTURE OF PfKRS WITH INHIBITOR CLADO-6

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	2017-10-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	53.440, 130.770, 174.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.200 - 2.860
R-factor	0.2541
Rwork	0.251
R-free	0.31130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pg3
RMSD bond length	0.008
RMSD bond angle	1.248
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.200	2.910
High resolution limit [Å]	2.860	2.860
Number of reflections	29117	1428
<I/σ(I)>	13.1	1.6
Completeness [%]	99.8	99.7
Redundancy	12.9	13.4
CC(1/2)	0.999	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.10M Carboxylic Acids, 0.1M Sodium HEPES/MOPS, 25%(v/v) MPD; 25% PEG 1000; 25%(w/v) PEG 3350