6Y1N

Crystal structure of the phosphonate-modified A.5 antibody FAB fragment

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.1060
Spacegroup name	P 41 21 2
Unit cell lengths	86.528, 86.528, 104.874
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.258 - 2.200
R-factor	0.2184
Rwork	0.216
R-free	0.26640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xza
RMSD bond length	0.003
RMSD bond angle	0.756
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.196	1.581
Rmeas	0.212
Rpim	0.081	0.683
Number of reflections	20214	1715
<I/σ(I)>	10.8	1.8
Completeness [%]	97.7	96.8
Redundancy	12.6	11.8
CC(1/2)	0.997	0.450

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	292	Ammonium citrate, pH 7.0, 1.7M