7OXI

ttSlyD with W4A pseudo-wild-type S2 peptide

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]	100
Detector technology	PIXEL
Collection date	2019-03-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033200
Spacegroup name	P 64 2 2
Unit cell lengths	108.862, 108.862, 91.061
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.860 - 2.600
R-factor	0.2181
Rwork	0.217
R-free	0.24520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cgm
RMSD bond length	0.013
RMSD bond angle	1.852
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.860	2.700
High resolution limit [Å]	2.600	2.600
Rmerge	0.057	2.105
Rmeas	0.058	2.166
Rpim	0.014	0.506
Number of reflections	10215	988
<I/σ(I)>	30.51	1.43
Completeness [%]	99.9	99.4
Redundancy	18.5	17.9
CC(1/2)	0.999	0.704

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	COUNTER-DIFFUSION	6.5	292.15	sodium cacodylate, MPD, PEG8000