5I1P

Villin headpiece subdomain with a Lys30 to beta-3-homolysine substitution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1
Unit cell lengths	24.570, 40.600, 59.020
Unit cell angles	96.45, 90.66, 95.37

Refinement procedure

Resolution	40.160 - 1.400
Rwork	0.210
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3try
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.160		1.440
High resolution limit [Å]	1.400	6.260	1.400
Rmerge	0.067	0.032	1.370
Number of reflections	42605
<I/σ(I)>	9.76	31.52	1.07
Completeness [%]	95.8	96.1	93.3
Redundancy	3.9
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.1 M Tris-HCl pH 8.5, 20% (v/v) ethanol