7N07

Crystal structure of the apo 3D6 antibody fragment

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	CCD
Collection date	2016-09-27
Detector	RAYONIX MX-300
Wavelength(s)	0.9801
Spacegroup name	P 43 21 2
Unit cell lengths	84.429, 84.429, 161.022
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.000 - 2.400
R-factor	0.1986
Rwork	0.195
R-free	0.23910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dfb
RMSD bond length	0.008
RMSD bond angle	1.342
Data reduction software	XDS
Data scaling software	Aimless (0.5.28)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.000	47.950	2.490
High resolution limit [Å]	2.400	8.980	2.400
Rmerge	0.128	0.039	1.570
Rmeas	0.132	0.040	1.608
Rpim	0.029	0.009	0.341
Number of reflections	23589	548	2430
<I/σ(I)>	20.4
Completeness [%]	100.0	99.5	100
Redundancy	10.9
CC(1/2)	0.999	0.999	0.877

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.17 M ammonium sulfate, 25.5% (w/v) PEG 4000, and 15% (v/v) glycerol