8D6S

Rana catesbeiana saxiphilin mutant - Y558A:STX (co-crystal)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033167
Spacegroup name	P 21 21 21
Unit cell lengths	95.976, 107.135, 253.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.370 - 2.600
R-factor	0.2334
Rwork	0.232
R-free	0.26170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6o0f
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.370	2.650
High resolution limit [Å]	2.600	2.600
Rmerge	0.115
Number of reflections	81054	4377
<I/σ(I)>	12.5	0.8
Completeness [%]	99.9
Redundancy	13.4
CC(1/2)	0.998	0.458

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	0.08-0.2 M sodium cacodylate, pH 6.5, 5% PEG8000, 33% MPD, STX:Saxiphilin molar ratio 1.1:1