4ZSF

Crystal structure of pre-specific restriction endonuclease BsaWI-DNA complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X12
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X12
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9887, 0.97622
Spacegroup name	C 2 2 21
Unit cell lengths	89.562, 136.336, 73.482
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.404 - 1.800
R-factor	0.1559
Rwork	0.152
R-free	0.18790
Structure solution method	SIRAS
RMSD bond length	0.019
RMSD bond angle	1.659
Data reduction software	MOSFLM (7.0.6)
Data scaling software	SCALA (3.3.16)
Phasing software	SHELX
Refinement software	PHENIX (1.8.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.163	29.163	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge		0.042	0.541
Rmeas	0.071
Rpim	0.019	0.012	0.165
Total number of observations	600277	19679	69921
Number of reflections	41718
<I/σ(I)>	24.3	49.7	4.2
Completeness [%]	99.4	99	95.9
Redundancy	14.4	13.7	12.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	291	Crystallization buffer was 0.02 M Calcium chloride, 0.1 M Na-succinate (pH 5.0), 30% (v/v) (+/-)-2-Methyl-2,4-pentanediol