4RD5

Crystal structure of R.NgoAVII restriction endonuclease B3 domain with cognate DNA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-05-21
Detector	PSI PILATUS 6M
Wavelength(s)	0.976300
Spacegroup name	P 41 21 2
Unit cell lengths	88.414, 88.414, 152.437
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.337 - 2.700
R-factor	0.2175
Rwork	0.214
R-free	0.25020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.794
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP (6.0)
Refinement software	PHENIX (1.8.3_1479)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	152.437	152.437	2.850
High resolution limit [Å]	2.700	8.540	2.700
Rmerge		0.056	0.345
Total number of observations		9733	45994
Number of reflections	17327
<I/σ(I)>	32	6.7	1.9
Completeness [%]	100.0	99.7	100
Redundancy	19.1	14.8	18.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Crystallization buffer was 0.1 M MES-imidazole pH 6.5, 12.5% w/v PEG1000, 12.5% w/v PEG3350, 12.5% MPD, 0.02 M of each Glu, Ala, Gly, Lys, Ser, VAPOR DIFFUSION, SITTING DROP, temperature 291K