5I1N

Villin headpiece subdomain with a Gln26 to beta-3-homoglutamine 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	36.390, 38.860, 48.370
Unit cell angles	101.09, 110.50, 99.35

Refinement procedure

Resolution	36.920 - 1.300
Rwork	0.206
R-free	0.23100
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]	36.920		1.330
High resolution limit [Å]	1.300	5.810	1.300
Rmerge	0.078	0.029	1.865
Rmeas	0.090	0.034	2.165
Total number of observations	210950
Number of reflections	53932	627	3017
<I/σ(I)>	8.73	30.03	0.69
Completeness [%]	92.8	95.1	70.9
CC(1/2)	0.999	0.999	0.384

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	0.1 M sodium acetate pH 4.6, 1.5 M ammonium sulfate, 30% (v/v) PEG2000MME