6EXM

The Transcriptional Regulator PrfA from Listeria Monocytogenes in complex with a ring-fused 2-pyridone (MK202)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-09
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.992
Spacegroup name	P 21 21 21
Unit cell lengths	47.729, 88.647, 115.997
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.530 - 1.600
R-factor	0.184
Rwork	0.182
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5f1r
RMSD bond length	0.012
RMSD bond angle	1.328
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.534	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.054	0.964
Number of reflections	65731
<I/σ(I)>	18.2	2.3
Completeness [%]	100.0	100
Redundancy	8.6	9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	291	PrfA was co-crystallized with complex (5 mol excess) using the hanging-drop vapor-diffusion technique. Crystals grew in 5 days after 2 microL of the protein solution (3.2-3.5 mg per ml PrfA, 200 mM NaCl, 20 mM NaP buffer, pH 6.5) was mixed with an equal volume of precipitant solution containing 20-24% PEG-4000, 17% isopropanol, 100 mM Na citrate pH 5.5 and allowed to equilibrate over a 1 ml solution of the precipitant in a Linbro plate (Hampton Research).