5OL5

Crystal structure of an inactivated Ssp SICLOPPS intein with CFAHPQ extein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	P 2 21 21
Unit cell lengths	60.120, 92.129, 110.448
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.224 - 2.329
R-factor	0.2331
Rwork	0.231
R-free	0.27590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ol1
RMSD bond length	0.005
RMSD bond angle	0.607
Data reduction software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.224	2.400
High resolution limit [Å]	2.329	2.330
Rmerge	0.189
Number of reflections	26852	2579
<I/σ(I)>	8.1
Completeness [%]	98.3	93.4
Redundancy	14	13.1
CC(1/2)	0.998	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	50mM Tris-HCl pH 8.0, 200mM MgCl2, 25%(w/v) PEG 6000