5ZH2

CRYSTAL STRUCTURE OF PfKRS WITH INHIBITOR CLADO-5

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	52.810, 126.150, 181.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.050 - 2.660
R-factor	0.2176
Rwork	0.215
R-free	0.25780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pg3
RMSD bond length	0.013
RMSD bond angle	1.603
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.060	2.710
High resolution limit [Å]	2.660	2.660
Number of reflections	35718	1744
<I/σ(I)>	8.5	1.38
Completeness [%]	99.8	100
Redundancy	12.9	13.85
CC(1/2)	0.994	0.508

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	283	0.1M Carboxylic acids, 0.1M Sodium HEPES/MOPS, 25%(v/v) MPD, 25% PEG 1000, 25%(w/v) PEG 3350