7T0H

Crystal structure of S25-39 Fab Unliganded 2

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	P 1 21 1
Unit cell lengths	55.593, 63.135, 61.885
Unit cell angles	90.00, 99.36, 90.00

Refinement procedure

Resolution	40.000 - 1.300
R-factor	0.151
Rwork	0.148
R-free	0.20030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3okd
RMSD bond length	0.036
RMSD bond angle	2.995
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]	40.000	40.000	1.320
High resolution limit [Å]	1.300	3.530	1.300
Rmerge	0.057	0.044	0.547
Rmeas	0.067	0.053	0.641
Rpim	0.036	0.029	0.331
Total number of observations	380775
Number of reflections	103442	4973	5163
<I/σ(I)>	13
Completeness [%]	99.4	93.2	99.4
Redundancy	3.7	3.4	3.7
CC(1/2)		0.993	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.15 M Potassium Bromide, 30% PEG MME 2000, 5 mM 4-O-methoxymethyl-KdoOMe