7QUV

Crystal structure of human Calprotectin (S100A8/S100A9) in complex with Peptide 3

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	2021-06-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 32 2 1
Unit cell lengths	50.789, 50.789, 148.752
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.980 - 1.850
R-factor	0.226
Rwork	0.221
R-free	0.27520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ggf
RMSD bond length	0.009
RMSD bond angle	1.015
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.980	1.960
High resolution limit [Å]	1.850	1.850
Rmeas		0.797
Number of reflections	35628	2772
<I/σ(I)>	21.68
Completeness [%]	97.6
Redundancy	10.5
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	0.1 M MIB (Sodium malonate dibasic monohydrate, Imidazole, Boric acid), 25% w/v PEG 1500, pH 6.0