3VOD

Crystal Structure of mutant MarR C80S from E.coli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BSRF BEAMLINE 3W1A
Synchrotron site	BSRF
Beamline	3W1A
Temperature [K]	100
Collection date	2011-07-11
Wavelength(s)	1.000
Spacegroup name	P 43 21 2
Unit cell lengths	62.162, 62.162, 131.466
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.600
R-factor	0.2568
Rwork	0.256
R-free	0.28090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.071
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	30.000	2.690
High resolution limit [Å]	2.600	5.590	2.600
Rmerge	0.072	0.064	0.386
Number of reflections	8479
<I/σ(I)>	16.3
Completeness [%]	99.8	98.5	100
Redundancy	6	5.4	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	293	0.03M Citric Acid, 0.07M BIS-TRIS, pH7.6, 24% PEG 3350,0.3M NaCl, 10mM DTT, vapor diffusion, sitting drop, temperature 293K