9I1G

Crystal structure of zebrafish S100I2 in Mg2+-bound form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-07
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0
Spacegroup name	P 1 2 1
Unit cell lengths	32.580, 58.280, 41.660
Unit cell angles	90.00, 91.59, 90.00

Refinement procedure

Resolution	41.644 - 1.600
R-factor	0.2251
Rwork	0.224
R-free	0.24350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.648
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	BALBES
Refinement software	PHENIX (v1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.670
High resolution limit [Å]	1.600	12.000	1.600
Rmerge	0.038	0.020	1.116
Rmeas	0.042	0.023	1.217
Number of reflections	20615	56	2473
<I/σ(I)>	20.6
Completeness [%]	100.0
Redundancy	8.8
CC(1/2)	1.000	1.000	0.751

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2M MgCl2, 0.1M Tris HCl pH 8.5, 30% w/v PEG 4000