4JBA

Crystal Structure of the Oxidized 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	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	P 31 2 1
Unit cell lengths	62.270, 62.270, 161.880
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.500
R-factor	0.2419
Rwork	0.241
R-free	0.26360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.595
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.960	44.879	2.640
High resolution limit [Å]	2.500	7.910	2.500
Rmerge		0.071	0.781
Total number of observations		2478	14489
Number of reflections	13130
<I/σ(I)>	11.6	8	1
Completeness [%]	99.7	90.4	99.9
Redundancy	7.5	5.7	7.8

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