6DHI

Butelase 1: Auto-Catalytic Cleavage as an Evolutionary Constraint for Macrocyclizing Endopeptidases

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-05-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	71.360, 147.687, 183.334
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.420 - 3.100
R-factor	0.27577
Rwork	0.274
R-free	0.30899
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5h0i
RMSD bond length	0.011
RMSD bond angle	1.351
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.420	3.240
High resolution limit [Å]	3.100	3.100
Rmerge	0.200	1.330
Number of reflections	36031	4339
<I/σ(I)>	8.2
Completeness [%]	100.0	100
Redundancy	6.8	7
CC(1/2)	0.991	0.640

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	10% PEG 8000, 0.2 M sodium chloride, and 0.1 M HEPES (pH 7.5)