6UFA

S4 symmetric peptide design number 1, Tim zinc-bound form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-22
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.729300
Spacegroup name	P -1
Unit cell lengths	20.960, 20.980, 26.880
Unit cell angles	106.10, 94.81, 89.43

Refinement procedure

Resolution	20.001 - 0.770
Rwork	0.126
R-free	0.13180
Structure solution method	AB INITIO PHASING
RMSD bond length	0.006
RMSD bond angle	1.594
Data reduction software	XDS (20180126)
Data scaling software	XSCALE (20180126)
Phasing software	SHELXT
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.880	20.880	0.790
High resolution limit [Å]	0.770	3.440	0.770
Rmerge	0.039	0.035	0.236
Rmeas	0.046	0.041	0.283
Number of reflections	46103	573	2954
<I/σ(I)>	15.3	32.86	3.95
Completeness [%]	88.7	98.3	77.2
Redundancy	3.597	3.611	3.244
CC(1/2)	0.999	0.997	0.962

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	1.1 M sodium malonate, 0.1 M HEPES, pH 7, 0.5% (w/v) Jeffamine ED-2003