4XOP

Tailspike protein double mutant D339N/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	74.269, 74.269, 174.064
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.080 - 1.590
R-factor	0.1478
Rwork	0.146
R-free	0.18670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xm3
RMSD bond length	0.018
RMSD bond angle	1.757
Data reduction software	XDS
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.080	43.080	1.620
High resolution limit [Å]	1.590	8.710	1.590
Rmerge	0.063	0.021	0.389
Rpim	0.030	0.009	0.246
Total number of observations	316891	2728	6420
Number of reflections	68704
<I/σ(I)>	15.4	39.3	2.6
Completeness [%]	90.6	98.2	62.2
Redundancy	4.6	5.1	2.8
CC(1/2)	0.999	1.000	0.871

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