6O0E

Saxiphilin:STX complex, soaking

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-02
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11583
Spacegroup name	P 21 21 21
Unit cell lengths	96.379, 110.759, 254.546
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.190 - 2.500
R-factor	0.2382
Rwork	0.237
R-free	0.26150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.763
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.190	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.110
Number of reflections	95005	94650
<I/σ(I)>	14.7
Completeness [%]	99.6
Redundancy	12.2
CC(1/2)		0.248

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277.15	0.1 M sodium cacodylate pH 6.5, 5% PEG 8000, and 40% 2-methyl-2,4-pentanediol (MPD). 1mM final concentration of STX was added during soaking