4X1E

Crystal structure of unliganded E. coli transcriptional regulator RutR, W167A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-02-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	48.420, 91.770, 97.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.890 - 2.400
R-factor	0.1972
Rwork	0.195
R-free	0.24680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3loc
RMSD bond length	0.010
RMSD bond angle	1.312
Data reduction software	MOSFLM (7.0.9)
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.893	19.698	2.530
High resolution limit [Å]	2.400	7.590	2.400
Rmerge		0.042	0.332
Rmeas	0.101
Rpim	0.049	0.024	0.189
Total number of observations	61883	1824	8848
Number of reflections	17045
<I/σ(I)>	7.9	14.1	3.1
Completeness [%]	97.2	89.8	98.6
Redundancy	3.6	3.3	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	294	20 % (w/v) methanol, 10 mM CaCl2 and 0.1 M Tris-HCl pH 8.5