4XON

Tailspike protein double mutant D339N/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	2012-11-08
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	P 3 2 1
Unit cell lengths	74.172, 74.172, 174.611
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.650 - 2.100
R-factor	0.1766
Rwork	0.173
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xor
RMSD bond length	0.015
RMSD bond angle	1.679
Data reduction software	XDS
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.650	43.650	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.103	0.019	0.602
Rpim	0.047	0.009	0.291
Total number of observations	190913	2559	13083
Number of reflections	33244
<I/σ(I)>	14.5	49.9	2.5
Completeness [%]	99.7	98.6	97.5
Redundancy	5.7	5	5
CC(1/2)	0.998	1.000	0.814

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