1XK4

Crystal structure of human calprotectin(S100A8/S100A9)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	CCD
Collection date	2003-11-15
Detector	MARRESEARCH
Wavelength(s)	0.97960
Spacegroup name	P 1 21 1
Unit cell lengths	48.509, 78.697, 177.411
Unit cell angles	90.00, 94.94, 90.00

Refinement procedure

Resolution	30.000 - 1.800
R-factor	0.1602
Rwork	0.158
R-free	0.20475
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1MR8 and 1IRJ
RMSD bond length	0.012
RMSD bond angle	1.458
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	PHASER
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.119	0.480
Number of reflections	99507
<I/σ(I)>	3.8005	1.44
Completeness [%]	81.0	69.88
Redundancy	6.2	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	285	32% MPD, 0.1M Citrate (pH= 4.2), 20mM Tris (pH= 8.0), 2mM CaCl2, VAPOR DIFFUSION, HANGING DROP, temperature 285K
1	VAPOR DIFFUSION, HANGING DROP	4.2	285	32% MPD, 0.1M Citrate (pH= 4.2), 20mM Tris (pH= 8.0), 2mM CaCl2, VAPOR DIFFUSION, HANGING DROP, temperature 285K