4XMY

Tailspike protein double mutant D339A/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	PIXEL
Collection date	2014-01-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 3 2 1
Unit cell lengths	74.234, 74.234, 174.578
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.640 - 1.450
R-factor	0.1456
Rwork	0.144
R-free	0.17450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xm3
RMSD bond length	0.019
RMSD bond angle	1.872
Data reduction software	XDS
Data scaling software	Aimless (0.2.17)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.640	43.640	1.470
High resolution limit [Å]	1.450	7.940	1.450
Rmerge	0.054	0.018	0.443
Rpim	0.027	0.009	0.285
Total number of observations	416910	3497	10505
Number of reflections	95055
<I/σ(I)>	16.6	49.8	2.1
Completeness [%]	95.5	98.6	78.9
Redundancy	4.4	4.9	2.7
CC(1/2)	0.999	1.000	0.746

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