5I1S

Villin headpiece subdomain with a Lys30 to APC 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	24.030, 34.320, 42.870
Unit cell angles	106.22, 108.61, 98.46

Refinement procedure

Resolution	30.118 - 1.120
R-factor	0.1569
Rwork	0.155
R-free	0.18550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3try
RMSD bond length	0.013
RMSD bond angle	1.537
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]	38.090		1.150
High resolution limit [Å]	1.120	5.000	1.120
Rmerge		0.026	0.486
Number of reflections	42168
<I/σ(I)>	13.7	38.54	1.23
Completeness [%]	90.6	94.5	56.9
Redundancy	3.7
CC(1/2)	0.999

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