4XLC

Tailspike protein double mutant D339N/E372A 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	74.176, 74.176, 174.695
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.670 - 1.850
R-factor	0.1505
Rwork	0.148
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4avz
RMSD bond length	0.017
RMSD bond angle	1.781
Data reduction software	XDS
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.670	43.670	1.890
High resolution limit [Å]	1.850	9.070	1.850
Rmerge	0.101	0.021	0.859
Rpim	0.044	0.010	0.382
Total number of observations	292708	2378	16414
Number of reflections	48154
<I/σ(I)>	15.7	51.3	2
Completeness [%]	99.6	98.5	94.5
Redundancy	6.1	4.9	5.9
CC(1/2)	0.999	1.000	0.665

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