4HGW

Crystal structure of S25-2 in complex with a 5,6-dehydro-Kdo disaccharide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-10-25
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	45.710, 81.300, 131.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.920 - 1.650
R-factor	0.1772
Rwork	0.176
R-free	0.19780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3t77
RMSD bond length	0.015
RMSD bond angle	1.480
Data reduction software	d*TREK (9.4SSI)
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.920	19.920	1.710
High resolution limit [Å]	1.650	3.550	1.650
Rmerge	0.050	0.033	0.253
Total number of observations		22467	21408
Number of reflections	57408
<I/σ(I)>	12.4	34	4
Completeness [%]	95.9	92.9	97.6
Redundancy	4	3.76	3.71

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	298	PEG 8000, MgCl, Tris, ZnCl, vapor diffusion, temperature 298K