5DQ9

Structure of S55-3 Fab in complex with Lipid A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-04-30
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.9794
Spacegroup name	C 1 2 1
Unit cell lengths	338.121, 52.865, 75.391
Unit cell angles	90.00, 100.95, 90.00

Refinement procedure

Resolution	25.000 - 1.950
R-factor	0.2139
Rwork	0.212
R-free	0.24530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ods
RMSD bond length	0.010
RMSD bond angle	1.472
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	2.020
High resolution limit [Å]	1.950	4.200	1.950
Rmerge	0.092	0.050	0.577
Total number of observations	385955
Number of reflections	94048
<I/σ(I)>	9
Completeness [%]	98.7	98.8	98.7
Redundancy	4.1	3.8	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	289	1M LiCl, 0.1M citric acid, and 20% (w/v) PEG 6000