3NOC

Designed ankyrin repeat protein (DARPin) binders to AcrB: Plasticity of the Interface

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	90
Detector technology	PIXEL
Collection date	2007-12-04
Detector	PSI PILATUS 6M
Wavelength(s)	0.9999
Spacegroup name	P 21 21 21
Unit cell lengths	145.854, 158.924, 245.169
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.210 - 2.700
R-factor	0.2426
Rwork	0.242
R-free	0.26750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j8s
RMSD bond length	0.009
RMSD bond angle	0.808
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.6.2_432)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.000
High resolution limit [Å]	2.700	10.000	2.700
Rmerge	0.107	0.020	0.556
Number of reflections	154751
<I/σ(I)>	12.43	50.8	2.95
Completeness [%]	98.6	95.4	99.5
Redundancy	4.47	4.14	4.51

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	PEG4000, (NH4)2SO4, ADA, pH 6.5, vapor diffusion, sitting drop, temperature 293K