3HRS

Crystal Structure of the Manganese-activated Repressor ScaR: apo form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2006-07-15
Spacegroup name	P 41 21 2
Unit cell lengths	70.600, 70.600, 301.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.700
Rwork	0.227
R-free	0.27200
Structure solution method	SAD/SIR
RMSD bond length	0.008
RMSD bond angle	1.220
Data reduction software	MOSFLM
Data scaling software	SCALA (3.1.20)
Phasing software	SOLVE
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.852	45.850	2.850
High resolution limit [Å]	2.700	8.540	2.700
Rmerge	0.065	0.038	0.317
Total number of observations		2416	9828
Number of reflections	21511
<I/σ(I)>	7.674	16.4	2.4
Completeness [%]	97.5	86.6	90.7
Redundancy	4.2	3.4	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	6	298	1.6 M lithium sulfate, 0.05 M sodium cacodylate in the presence of 1 mM MnCl2 and 1 mM duplex DNA containing operator sequence, pH 6.0, hanging drop, temperature 298K