9RAL

E-selectin complexed with glycomimetic ligand MZ2139

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-03-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	93.410, 73.190, 52.310
Unit cell angles	90.00, 94.49, 90.00

Refinement procedure

Resolution	46.560 - 2.400
Rwork	0.252
R-free	0.26730
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.560	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.081	1.070
Rpim	0.034	0.440
Number of reflections	13733	1357
<I/σ(I)>	14.1	1.7
Completeness [%]	98.7	97.1
Redundancy	6.6	6.6
CC(1/2)	0.999	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2M CaCl2, 0.1 M Mops pH 6.2, 11-14% PEG8000, after microseeding