4XKW

Tailspike protein mutant D339N 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	2012-11-08
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	P 3 2 1
Unit cell lengths	74.202, 74.202, 174.324
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.130 - 1.450
R-factor	0.1631
Rwork	0.162
R-free	0.19330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xm3
RMSD bond length	0.019
RMSD bond angle	1.821
Data reduction software	XDS
Data scaling software	Aimless (0.1.29)
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.580	43.580	1.470
High resolution limit [Å]	1.450	7.940	1.450
Rmerge	0.067	0.019	0.673
Rpim	0.031	0.009	0.340
Total number of observations	494631	3569	17507
Number of reflections	96053
<I/σ(I)>	15.2	44.4	2
Completeness [%]	96.7	98.7	88.6
Redundancy	5.1	5	4.1
CC(1/2)	0.999	0.999	0.674

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