3OKK

Crystal structure of S25-39 in complex with Kdo(2.4)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	2010-06-11
Detector	RIGAKU RAXIS
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	45.628, 81.441, 131.577
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.765 - 1.950
R-factor	0.1971
Rwork	0.195
R-free	0.23450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.981
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]	19.900	19.900	2.020
High resolution limit [Å]	1.950	4.190	1.950
Rmerge	0.048	0.029	0.289
Number of reflections	35350
<I/σ(I)>	11.1	28.4	3.4
Completeness [%]	96.7	99.5	95.8
Redundancy	3.35	3.49	3.48

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