5OL6

Crystal structure of an inactivated Npu SICLOPPS intein with CAFHPQ extein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	50.963, 69.708, 73.347
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.852 - 2.000
R-factor	0.2039
Rwork	0.202
R-free	0.24270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.779
Data reduction software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.852	2.071
High resolution limit [Å]	2.000	2.000
Number of reflections	18190	1790
<I/σ(I)>	10.8
Completeness [%]	99.7	99.9
Redundancy	6.4	6.5
CC(1/2)	0.999	0.425

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	200mM magnesium choride, 100 mM MES pH 6, 20 % (w/v) PEG6000