4XNF

Tailspike protein double mutant D339A/E372Q of E. coli bacteriophage HK620

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	2012-11-20
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	P 3 2 1
Unit cell lengths	74.222, 74.222, 174.337
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.110 - 1.680
R-factor	0.1563
Rwork	0.154
R-free	0.19580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xm3
RMSD bond length	0.018
RMSD bond angle	1.735
Data reduction software	XDS
Data scaling software	Aimless (0.1.29)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.110	43.110	1.710
High resolution limit [Å]	1.680	9.050	1.680
Rmerge	0.066	0.013	0.707
Rpim	0.031	0.007	0.352
Total number of observations	338047	2161	13873
Number of reflections	64123
<I/σ(I)>	19.9	65.7	2.1
Completeness [%]	99.6	98.6	94.4
Redundancy	5.3	4.4	4.6
CC(1/2)	0.999	1.000	0.706

Crystallization Conditions

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