9YAR

Rana catesbeiana saxiphilin:STX-C13-OBz (co-crystal)

This is a non-PDB format compatible entry.

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	2021-05-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.11590
Spacegroup name	P 21 21 21
Unit cell lengths	95.981, 105.688, 253.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.770 - 2.400
R-factor	0.2509
Rwork	0.249
R-free	0.27820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.622
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.770	2.430
High resolution limit [Å]	2.400	2.400
Number of reflections	101479	4928
<I/σ(I)>	15.9
Completeness [%]	100.0
Redundancy	13.3
CC(1/2)	1.000	0.391

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277.15	0.08-0.2 M sodium cacodylate, pH 6.5, 5% PEG8000, 27% MPD, STX-C13-OBz:Saxiphilin molar ratio 1.1:1