3OKL

Crystal structure of S25-39 in complex with Kdo(2.8)Kdo

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-002
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-06-10
Detector	RIGAKU RAXIS
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	45.525, 81.657, 131.868
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.920 - 1.800
R-factor	0.1932
Rwork	0.191
R-free	0.23990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	1.877
Data scaling software	d*TREK (9.7 W8RSSI)
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.920	19.920	1.860
High resolution limit [Å]	1.800	3.870	1.800
Rmerge	0.047	0.027	0.319
Number of reflections	45851
<I/σ(I)>	11.5	30.2	3
Completeness [%]	98.8	98	97.6
Redundancy	3.67	3.52	3.28

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	6.5	289	PEG 3350, MPD, ZnAc, NaCacod, pH 6.5, hanging drop, temperature 289K