6S2I

Anti-tumor antibody 14F7-derived scFv in complex with NeuGc Gm3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-15
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 1 21 1
Unit cell lengths	62.880, 113.690, 66.950
Unit cell angles	90.00, 91.24, 90.00

Refinement procedure

Resolution	62.865 - 2.285
R-factor	0.2237
Rwork	0.222
R-free	0.25460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ffj
RMSD bond length	0.002
RMSD bond angle	0.542
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.900	2.325
High resolution limit [Å]	2.285	2.285
Rmerge	0.097	0.697
Rmeas	0.111	0.795
Rpim	0.053	0.379
Number of reflections	42116	2141
<I/σ(I)>	9.03	2.1
Completeness [%]	98.8	99.1
Redundancy	4.2	4.4
CC(1/2)	0.980	0.813

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	12.5 % w/v PEG 1000, 12.5 % w/v PEG 3350, 12.5 % v/v MPD, 0.02 M 1,6-hexandiol, 0.02 M 1-butanol, 0.02 M (RS)-1,2-propanediol, 0.02 M 2-propanol, 0.02 M 1,4-butanediol, 0.02 M 1,3-propanediol, 0.1 M bicine/tris base pH 8.5