6ZDY

Crystal structure of WT murine S100A9 bound to calcium and zinc

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.27
Spacegroup name	C 1 2 1
Unit cell lengths	72.840, 40.620, 53.090
Unit cell angles	90.00, 125.00, 90.00

Refinement procedure

Resolution	43.489 - 1.450
R-factor	0.1769
Rwork	0.176
R-free	0.19950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1irj
RMSD bond length	0.004
RMSD bond angle	0.720
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]	43.489	43.489	1.510
High resolution limit [Å]	1.450	20.000	1.450
Rmerge	0.054	0.061	0.710
Rmeas	0.059	0.071	0.782
Total number of observations	141507
Number of reflections	22267	11	2406
<I/σ(I)>	14.57	26.26	1.93
Completeness [%]	97.6	91.7	92.8
Redundancy	6.355	3.909	5.613
CC(1/2)	0.998	0.991	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	0.2 M ammonium sulfate, 4 mM spermine tetrahydrochloride, 50 mM Bis-Tris, 45% MPD