6O0F

Saxiphilin:STX complex, co-crystal

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	2018-08-24
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11583
Spacegroup name	P 21 21 21
Unit cell lengths	96.563, 111.656, 254.624
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.332 - 2.120
R-factor	0.2387
Rwork	0.238
R-free	0.25870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.681
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]	48.332	2.160
High resolution limit [Å]	2.120	2.120
Rmerge	0.104
Number of reflections	156419	156355
<I/σ(I)>	13.3
Completeness [%]	99.9
Redundancy	12.5
CC(1/2)		0.103

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	0.1 M sodium cacodylate pH 6.5, 5% PEG 8000, and 40% 2-methyl-2,4-pentanediol (MPD). STX: Saxiphilin molar ratio 1:1.1