4XOT

Tailspike protein mutant 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	PIXEL
Collection date	2014-01-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 3 2 1
Unit cell lengths	74.179, 74.179, 174.678
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.670 - 1.060
R-factor	0.1065
Rwork	0.105
R-free	0.12960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xm3
RMSD bond length	0.020
RMSD bond angle	1.938
Data reduction software	XDS
Data scaling software	Aimless (0.2.17)
Phasing software	REFMAC (5.8.0069)
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.670	43.670	1.080
High resolution limit [Å]	1.060	5.800	1.060
Rmerge	0.058	0.021	0.620
Rpim	0.028	0.010	0.357
Total number of observations	1293202	9230	40449
Number of reflections	250525
<I/σ(I)>	13.9	47.9	2.1
Completeness [%]	99.4	99.6	89
Redundancy	5.2	5.3	3.7
CC(1/2)	0.999	1.000	0.694

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