5OL1

Crystal structure of an inactivated Ssp SICLOPPS intein with a CAFHPQ extein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.873
Spacegroup name	P 21 21 21
Unit cell lengths	40.233, 43.304, 96.131
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.066 - 1.751
R-factor	0.1994
Rwork	0.198
R-free	0.23130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gig
RMSD bond length	0.005
RMSD bond angle	0.813
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.100	1.800
High resolution limit [Å]	1.750	1.750
Number of reflections	17540	1694
<I/σ(I)>	3.6
Completeness [%]	99.8	98.5
Redundancy	5.4	5.4
CC(1/2)	0.940	0.409

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	100mM MES pH 6.5, 2M (NH4)2SO4, 5%(w/v) PEG400