9HTH

Crystal structure of the fused, cysteine-less Aes123 PolB1 split intein (with S1A, N159A mutations)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	173
Detector technology	PIXEL
Collection date	2018-11-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97956
Spacegroup name	P 21 21 21
Unit cell lengths	30.129, 63.013, 162.404
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.601 - 1.378
R-factor	0.1935
Rwork	0.193
R-free	0.22630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.939
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.601	1.430
High resolution limit [Å]	1.378	1.380
Rmeas	0.077
Number of reflections	64820	5518
<I/σ(I)>	16.43
Completeness [%]	96.3
Redundancy	12.8
CC(1/2)	0.999	0.782

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Morpheus 50 % Precipitant mix 1, 0.1 M buffer system 3 pH 8.5, 0.1 M monosaccharides