3HRT

Crystal Structure of ScaR with bound Cd2+

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
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0781
Spacegroup name	P 41 21 2
Unit cell lengths	70.860, 70.860, 304.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.250 - 2.800
Rwork	0.230
R-free	0.28200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hrs
RMSD bond length	0.008
RMSD bond angle	1.201
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.250	30.610	2.950
High resolution limit [Å]	2.800	8.850	2.800
Rmerge	0.084	0.075	0.311
Total number of observations		2304	4234
Number of reflections	18587
<I/σ(I)>	4.251	6.6	2.4
Completeness [%]	92.9	82.2	77.3
Redundancy	3.7	3.8	1.9

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, pH 6.0, hanging drop, temperature 298K