9IWG

crystal structure of xanthine-II ML2/3 in complex with xanthine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.009
Spacegroup name	P 21 21 21
Unit cell lengths	26.348, 117.816, 125.621
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.970 - 2.480
R-factor	0.2364
Rwork	0.233
R-free	0.26810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.576
Data reduction software	HKL-3000
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.810	2.610
High resolution limit [Å]	2.480	2.480
Rmerge	0.082	0.976
Rmeas	0.086	1.015
Rpim	0.025	0.278
Total number of observations	177516	27618
Number of reflections	14497	2119
<I/σ(I)>	22.3	2.8
Completeness [%]	97.8
Redundancy	12.2	13
CC(1/2)	0.999	0.829

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.04 M Lithium chloride, 0.08 M Strontium chlorid, 0.02 M Magnesium chloride, 0.04 M Sodium cacodylate pH 7.0, 30% v/v (+/-)-2-Methyl-2,4-pentanediol, 0.012 M Spermine tetrahydrochloride