3VB2

Crystal Structure of the Reduced Form of MarR from E.coli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-05
Detector	MAR CCD 130 mm
Wavelength(s)	0.97915
Spacegroup name	P 41 21 2
Unit cell lengths	62.800, 62.800, 173.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.600
R-factor	0.2448
Rwork	0.243
R-free	0.28340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	0.681
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.033	39.508	2.740
High resolution limit [Å]	2.600	8.220	2.600
Rmerge		0.046	0.493
Rmeas		0.050	0.534
Rpim		0.019	0.192
Total number of observations		1949	9712
Number of reflections	10837
<I/σ(I)>	10.9	20.7	3.4
Completeness [%]	95.9	87.1	97.6
Redundancy	6	5.1	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	5% Tacsimate,0.1M HEPES, 10% PEG 5000MME, 0.3M NaCl, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K