5ZH4

CRYSTAL STRUCTURE OF PfKRS WITH INHIBITOR CLADO-7

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	52.620, 126.040, 181.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.930 - 2.600
R-factor	0.2181
Rwork	0.216
R-free	0.26410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pg3
RMSD bond length	0.012
RMSD bond angle	1.484
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]	40.930	2.640
High resolution limit [Å]	2.600	2.600
Number of reflections	38068	1868
<I/σ(I)>	11.79	1.25
Completeness [%]	100.0	100
Redundancy	13.1	12.97
CC(1/2)	0.999	0.476

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.3M NPS (0.3M Sodium nitrate, 0.3 Sodium phosphate dibasic, 0.3M Ammonium sulfate), 0.1M Sodium HEPES/MOPS, 25%(v/v) MPD; 25% PEG 1000; 25%(w/v) PEG 3350