6AGT

Crystal structure of PfKRS complexed with chromone inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2014-11-07
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97373
Spacegroup name	P 1
Unit cell lengths	72.761, 104.336, 100.594
Unit cell angles	89.88, 69.57, 61.10

Refinement procedure

Resolution	31.902 - 1.953
R-factor	0.2048
Rwork	0.203
R-free	0.24320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pg3
RMSD bond length	0.008
RMSD bond angle	1.157
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.074	0.039	0.603
Rmeas	0.085	0.045	0.685
Rpim	0.041	0.022	0.323
Number of reflections	166896	7817	8383
<I/σ(I)>	11.4
Completeness [%]	96.9	90.7	96.8
Redundancy	4.3	4.1	4.4
CC(1/2)		0.998	0.922

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1M Bis-Tris pH 6.5, 2%(v/v) Tascimate pH 6.0, 20%(w/v) PEG3350