9XII

Crystal structure of Macrobrachium rosenbergii lipocalin Y57F mutant in complex with astaxanthin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-12-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	P 1 21 1
Unit cell lengths	44.157, 120.257, 78.914
Unit cell angles	90.00, 103.08, 90.00

Refinement procedure

Resolution	76.870 - 2.990
R-factor	0.2068
Rwork	0.198
R-free	0.29090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.016
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.870	3.160
High resolution limit [Å]	2.990	2.990
Number of reflections	16214	2392
<I/σ(I)>	10.8	3.3
Completeness [%]	99.9
Redundancy	6.7
CC(1/2)	0.992	0.902

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	30%(w/v) Jeffamine ED-2003, 100 mM HEPES/NaOH pH 7.0