5ADO

Crystal structure of the paraoxon-modified A.17 antibody FAB fragment - Light chain S35R mutant

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	2012-12-06
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 1 21 1
Unit cell lengths	52.661, 67.075, 66.698
Unit cell angles	90.00, 107.52, 90.00

Refinement procedure

Resolution	40.000 - 1.550
R-factor	0.17
Rwork	0.168
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xza
RMSD bond length	0.010
RMSD bond angle	1.200
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.650
High resolution limit [Å]	1.550	1.550
Rmerge	0.050	0.930
Number of reflections	64020
<I/σ(I)>	18.5	2
Completeness [%]	99.7	99.8
Redundancy	6.7	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		0.18 M MGCL2 16% (W/V) POLYETHYLENE GLYCOL 6000 0.1 M N-(2-ACETAMIDO) IMINODIACETIC ACID (ADA) PH 7.5