8SY2

Peanut USP-type BURP Domain Peptide Cyclase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.3777
Spacegroup name	P 61 2 2
Unit cell lengths	104.627, 104.627, 221.541
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	90.610 - 2.670
R-factor	0.23431
Rwork	0.233
R-free	0.25292
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.532
Data reduction software	xia2
Data scaling software	Aimless (0.7.8)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0411)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.610	2.800
High resolution limit [Å]	2.670	2.670
Rmerge	0.087	2.842
Rmeas	0.090	2.920
Rpim	0.022	0.668
Total number of observations	367933	51446
Number of reflections	21219	2733
<I/σ(I)>	16.9	0.9
Completeness [%]	99.9
Redundancy	17.3	18.8
CC(1/2)	0.998	0.508

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.4	295.2	2.7 M sodium formate, 0.1 M Tris pH 8.0