4XLF

Tailspike protein double mutant D339N/E372A of E. coli bacteriophage HK620 in complex with pentasaccharide

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	74.279, 74.279, 174.726
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.170 - 1.750
R-factor	0.1404
Rwork	0.139
R-free	0.17480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4avz
RMSD bond length	0.019
RMSD bond angle	1.740
Data reduction software	XDS
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.170	43.170	1.780
High resolution limit [Å]	1.750	9.090	1.750
Rmerge	0.055	0.020	0.282
Rpim	0.026	0.009	0.148
Total number of observations	263872	2390	8407
Number of reflections	53810
<I/σ(I)>	21	46.4	4.9
Completeness [%]	93.9	98.7	78.3
Redundancy	4.9	4.9	3.5
CC(1/2)	0.999	1.000	0.920

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