6C28

Transcriptional repressor, CouR, bound to p-coumaroyl-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	53.854, 104.006, 128.801
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	80.920 - 2.090
R-factor	0.21173
Rwork	0.209
R-free	0.26406
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	2.120
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	128.801	2.126
High resolution limit [Å]	2.090	2.090
Rmerge	0.056	0.950
Rmeas	0.061	1.029
Rpim	0.024	0.392
Number of reflections	43271	2130
<I/σ(I)>	20.5	2.2
Completeness [%]	99.0	98.5
Redundancy	6.6	6.7
CC(1/2)	1.000	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	292	0.17 M lithium sulfate, 23.5% PEG 4K, 1 mM DTT, 0.085 M Tris-HCl pH 8.5, 15% glycerol