5TJD

Computer-based rational design of improved functionality for antibody catalysts toward organophosphorus compounds

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	2015-11-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9673
Spacegroup name	P 1 21 1
Unit cell lengths	51.605, 66.637, 66.091
Unit cell angles	90.00, 107.00, 90.00

Refinement procedure

Resolution	49.350 - 2.100
R-factor	0.1984
Rwork	0.196
R-free	0.24880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xzc
RMSD bond length	0.003
RMSD bond angle	0.733
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]	49.350	2.175
High resolution limit [Å]	2.100	2.100
Rmerge	0.088	1.070
Number of reflections	24892
<I/σ(I)>	10.43	1.33
Completeness [%]	98.8	97.07
Redundancy	4.7	4.8
CC(1/2)	0.998	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	292	0.1 M ADA pH 7.5 0.17 M MgCl2 20% (w/v) PEG-6000