1JGS

Multiple Antibiotic Resistance Repressor, MarR

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X8C
Synchrotron site	NSLS
Beamline	X8C
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 4
Wavelength(s)	1.072
Spacegroup name	I 41 2 2
Unit cell lengths	62.000, 62.000, 132.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.300
R-factor	0.247 *
Rwork	0.247
R-free	0.28700
Structure solution method	MAD
RMSD bond length	0.009 *
RMSD bond angle	1.300 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.060	0.200
Total number of observations	56495 *
Number of reflections	6069
<I/σ(I)>	21.1	12
Completeness [%]	99.5	100
Redundancy	9.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	5.6 *	290	PEG MME 5000, ammonium sulfate, sodium salicylate, heptanetriol, glycerol, DTT, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	PEG5000 MME	18 (%(w/v))
2	1	1	ammonium sulfate	200 (mM)
3	1	1	citrate	100 (mM)	pH5.6