7T0F

Crystal structure of S25-39 Fab in complex with 4-MeO-KdoOAll

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-02-17
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	52.111, 63.624, 61.636
Unit cell angles	90.00, 97.40, 90.00

Refinement procedure

Resolution	50.000 - 2.000
R-factor	0.2169
Rwork	0.214
R-free	0.26140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3okd
RMSD bond length	0.010
RMSD bond angle	1.495
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.071	0.046	0.398
Rmeas	0.083	0.053	0.472
Rpim	0.042	0.027	0.248
Total number of observations	95425
Number of reflections	27284	2797	2600
<I/σ(I)>	10.9
Completeness [%]	99.1	98.7	95.1
Redundancy	3.5	3.5	3
CC(1/2)		0.992	0.853

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	289	0.1 M HEPES pH 7.0, 30% Jeffamine ED-2001, 5 mM 4-O-methyl-KdoOAll