9KSR

Complex structure of CaApiGT/UDP/Quercetin 3-O-glucoside

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	2023-12-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.987
Spacegroup name	P 21 21 2
Unit cell lengths	79.910, 119.510, 47.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.520 - 1.780
R-factor	0.1829
Rwork	0.181
R-free	0.21720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.062
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.520	1.830
High resolution limit [Å]	1.780	1.780
Number of reflections	43612	2682
<I/σ(I)>	9.9
Completeness [%]	98.2
Redundancy	12.1	7.6
CC(1/2)	0.996	0.528

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	20% w/v polyethylene glycol 3350, 0.2 M Calcium acetate hydrate