5I1O

Villin headpiece subdomain with a Gln26 to ACPC substitution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-13
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 1
Unit cell lengths	36.900, 40.000, 48.420
Unit cell angles	111.44, 110.18, 94.65

Refinement procedure

Resolution	18.389 - 1.348
R-factor	0.1746
Rwork	0.173
R-free	0.20360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3try
RMSD bond length	0.007
RMSD bond angle	0.998
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	18.390		1.380
High resolution limit [Å]	1.348	6.030	1.350
Rmerge		0.030	0.671
Number of reflections	47782
<I/σ(I)>	12.29	35.08	0.83
Completeness [%]	91.8	94.2	56.4
Redundancy	3.6
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, 0.1 M sodium acetate, 30% (w/v) PEG 4000