5C2F

K428A mutant nuclease domain of the large terminase subunit gp2 of bacterial virus Sf6 with Manganese and beta-thujaplicinol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-20
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.03361
Spacegroup name	P 1 21 1
Unit cell lengths	46.589, 58.418, 53.384
Unit cell angles	90.00, 96.43, 90.00

Refinement procedure

Resolution	19.256 - 1.860
R-factor	0.1702
Rwork	0.168
R-free	0.20780
RMSD bond length	0.007
RMSD bond angle	1.063
Data scaling software	Aimless (0.5.1)
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.790	28.790	1.900
High resolution limit [Å]	1.860	8.920	1.860
Rmerge	0.049	0.022	0.588
Rpim	0.031	0.014	0.392
Total number of observations	79416	715	3994
Number of reflections	22914
<I/σ(I)>	17.1	51.9	2
Completeness [%]	95.4	91.1	85.2
Redundancy	3.5	3.4	3.1
CC(1/2)	0.999	0.998	0.690

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	100mM HEPES, pH7.5, 50mM NaCl, 8% PEG8000