4XR6

Tailspike protein double mutant D339A/E372Q 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	74.404, 74.404, 174.180
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.540 - 1.780
R-factor	0.141
Rwork	0.139
R-free	0.18510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xm3
RMSD bond length	0.019
RMSD bond angle	1.815
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]	43.540	43.540	1.820
High resolution limit [Å]	1.780	9.080	1.780
Rmerge	0.058	0.021	0.339
Rpim	0.028	0.010	0.186
Total number of observations	257500	2412	8171
Number of reflections	50824
<I/σ(I)>	19	39.7	3.8
Completeness [%]	93.2	98.7	71.8
Redundancy	5.1	4.9	3.7
CC(1/2)	0.999	1.000	0.868

Crystallization Conditions

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