4D4H

Understanding bi-specificity of A-domains

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-04-30
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 21
Unit cell lengths	68.814, 81.190, 89.591
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.970 - 2.019
R-factor	0.2058
Rwork	0.204
R-free	0.23630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1amu
RMSD bond length	0.010
RMSD bond angle	1.321
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]	19.970	2.130
High resolution limit [Å]	2.020	2.020
Rmerge	0.070	0.650
Number of reflections	33645
<I/σ(I)>	14.1	2.6
Completeness [%]	98.5	91.4
Redundancy	6.5	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		24-30% POLYETHYLENE GLYCOL 3350 0.1 M MES OR BIS-TRIS PH 5.5 - 6.5