8TYV

Crystal structure of the SPX domain of XPR1 in complex with IP8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2019-06-07
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	56.712, 47.754, 70.373
Unit cell angles	90.00, 104.21, 90.00

Refinement procedure

Resolution	36.050 - 1.850
R-factor	0.2376
Rwork	0.236
R-free	0.27050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.922
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.880
High resolution limit [Å]	1.850	5.020	1.850
Rmerge	0.047	0.032	0.611
Rmeas	0.050	0.035	0.670
Rpim	0.018	0.013	0.268
Total number of observations	225578
Number of reflections	30876	1548	1310
<I/σ(I)>	15.4
Completeness [%]	98.2	93.8	85.1
Redundancy	7.3	7.1	5.5
CC(1/2)	0.999	0.999	0.827

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	2mM IP8 soaked into crystals grown under 6% PEG 3350, 30% Ethylene Glycol, 0.1 M Sodium Citrate, 0.1 M MgCl2, pH 6.0 for 3 Days