9HGW

E-selectin complexed with glycomimetic ligand BW1005

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	2015-02-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.99999
Spacegroup name	C 1 2 1
Unit cell lengths	92.991, 72.924, 52.279
Unit cell angles	90.00, 94.31, 90.00

Refinement procedure

Resolution	46.360 - 2.200
R-factor	0.2314
Rwork	0.231
R-free	0.24710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.729
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21rc1_5127: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.400	2.340
High resolution limit [Å]	2.200	2.200
Rmerge	0.223	1.210
Rpim	0.092	0.610
Number of reflections	17460	2789
<I/σ(I)>	8.2	1.2
Completeness [%]	98.3	95.5
Redundancy	4.1	2.3
CC(1/2)	0.985	0.540

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