4XOR

Tailspike protein double mutant D339N/E372Q 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	74.257, 74.257, 174.512
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.140 - 1.500
R-factor	0.1438
Rwork	0.142
R-free	0.16850
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	PHASER (2.5.2)
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.140	43.140	1.530
High resolution limit [Å]	1.500	8.210	1.500
Rmerge	0.073	0.016	0.743
Rpim	0.032	0.007	0.364
Total number of observations	538442	3231	21850
Number of reflections	90151
<I/σ(I)>	18.4	61.8	2.1
Completeness [%]	99.9	98.9	98
Redundancy	6	5	5.1
CC(1/2)	0.999	1.000	0.731

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