7L33

X-ray Structure of a Cu-Bound De Novo Designed Peptide Trimer

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	2020-06-27
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 63
Unit cell lengths	39.260, 39.260, 83.630
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.907 - 1.450
R-factor	0.2698
Rwork	0.269
R-free	0.29450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dzl
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.500	31.500	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.097	0.074	3.791
Rmeas	0.102	0.078	4.074
Rpim	0.031	0.025	1.439
Total number of observations	138001	1546	6128
Number of reflections	12815	154	853
<I/σ(I)>	10.2	30	0.6
Completeness [%]	98.9	98	90.8
Redundancy	10.8	10	7.2
CC(1/2)	0.998	0.999	0.372

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1 M Tris pH 8.5, 0.2 M MgCl2.6H20, 30% PEG 4000