9HGU

E-selectin complexed with glycomimetic ligand BW990

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	2015-04-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.999988
Spacegroup name	C 1 2 1
Unit cell lengths	92.740, 72.820, 52.340
Unit cell angles	90.00, 94.12, 90.00

Refinement procedure

Resolution	57.220 - 2.300
R-factor	0.2313
Rwork	0.228
R-free	0.26940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.783
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.21rc1_5127: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.220	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.058	1.070
Rpim	0.049	0.890
Number of reflections	15051	1848
<I/σ(I)>	7.5	0.8
Completeness [%]	96.8	95.7
Redundancy	2.2	2.2
CC(1/2)	0.998	0.530

Crystallization Conditions

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