7T0I

Crystal structure of S25-39 Fab Unliganded 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	OTHER
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	101.555, 111.749, 154.701
Unit cell angles	90.00, 90.05, 90.00

Refinement procedure

Resolution	29.890 - 2.100
R-factor	0.1821
Rwork	0.180
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3okd
RMSD bond length	0.019
RMSD bond angle	2.012
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.070	0.045	0.381
Rmeas	0.084	0.054	0.458
Rpim	0.046	0.029	0.251
Total number of observations	328787
Number of reflections	99437	10040	9798
<I/σ(I)>	11.8
Completeness [%]	99.3	98.6	98.5
Redundancy	3.3	3.2	3.2
CC(1/2)		0.995	0.777

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	0.1 M sodium HEPES pH 7.5, 25% PEG MME 2000, 5 mM 4-O-ethoxymethyl-KdoOMe