4IHS

Crystal Structure of BenM_DBD/catB site 1 DNA Complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-23
Detector	MAR CCD 165 mm
Wavelength(s)	0.99999
Spacegroup name	P 42 21 2
Unit cell lengths	156.493, 156.493, 141.525
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.950 - 3.100
R-factor	0.1794
Rwork	0.178
R-free	0.20290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3m1e
RMSD bond length	0.004
RMSD bond angle	0.994
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (refmac_5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	200.000	200.000	3.210
High resolution limit [Å]	3.100	6.680	3.100
Rmerge	0.114	0.054	0.399
Number of reflections	30569
<I/σ(I)>	12.8
Completeness [%]	92.7	94.3	72.5
Redundancy	8.2	8.7	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH UNDER OIL	6	288	Equal volumes of precipitant, protein solution and DNA. Precipitant: sodium malonate Crystal Screen C4- 2.4 M sodium malonate pH 6.0. Protein: 20 mM Tris base (pH 8.0), 0.5 M NaCl, 10% glycerol, 150 mM imidazole, 10 mM BME, MICROBATCH UNDER OIL, temperature 288K