6ZFE

Crystal structure of murine S100A9 mutant C80A bound to calcium and zinc

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	2020-06-08
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.2809
Spacegroup name	C 1 2 1
Unit cell lengths	73.610, 38.800, 53.170
Unit cell angles	90.00, 124.75, 90.00

Refinement procedure

Resolution	43.688 - 2.350
R-factor	0.2718
Rwork	0.268
R-free	0.30540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6zdy
RMSD bond length	0.002
RMSD bond angle	0.461
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.688	43.688	2.440
High resolution limit [Å]	2.350	20.000	2.350
Rmerge	0.121	0.041	0.775
Rmeas	0.132	0.046	0.843
Total number of observations	34129
Number of reflections	5224	11	550
<I/σ(I)>	8.73	20.51	2.33
Completeness [%]	98.5	91.7	98.6
Redundancy	6.533	4.182	6.496
CC(1/2)	0.997	1.000	0.901

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	0.1M Ammonium sulfate, 2 mM spermine tetraHCl, 50 mM Bis-Tris, 40% MPD