4XLA

Tailspike protein mutant D339A 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	74.210, 74.210, 174.654
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.660 - 1.470
R-factor	0.1416
Rwork	0.140
R-free	0.16700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xm3
RMSD bond length	0.020
RMSD bond angle	1.883
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]	43.660	43.660	1.500
High resolution limit [Å]	1.470	8.050	1.470
Rmerge	0.066	0.025	0.558
Rpim	0.036	0.013	0.370
Total number of observations	369496	3009	14339
Number of reflections	95097
<I/σ(I)>	11.9	36.1	1.9
Completeness [%]	99.5	98.6	99.5
Redundancy	3.9	4.4	3.1
CC(1/2)	0.999	0.999	0.666

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.1 M Tris-HCl, 3.5 M Sodiumformate