4XN3

Tailspike protein mutant E372A of E. coli bacteriophage HK620 in complex with hexasaccharide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-06
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	P 3 2 1
Unit cell lengths	74.413, 74.413, 174.612
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.190 - 1.650
R-factor	0.1432
Rwork	0.141
R-free	0.17880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xm3
RMSD bond length	0.019
RMSD bond angle	1.795
Data reduction software	XDS
Data scaling software	Aimless (0.1.29)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.190	43.190	1.680
High resolution limit [Å]	1.650	9.040	1.650
Rmerge	0.058	0.020	0.384
Rpim	0.027	0.009	0.211
Total number of observations	334111	2430	8702
Number of reflections	65550
<I/σ(I)>	19.8	49.2	3.2
Completeness [%]	95.9	98.2	76.5
Redundancy	5.1	4.9	3.4
CC(1/2)	0.999	0.999	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.1 M Tris-HCl, 3.5 M Sodiumformiate