4CPI

streptavidin A86D mutant with love-hate ligand 4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-13
Detector	DECTRIS PILATUS 6M
Spacegroup name	C 1 2 1
Unit cell lengths	81.260, 81.250, 90.690
Unit cell angles	90.00, 103.84, 90.00

Refinement procedure

Resolution	39.450 - 1.540
R-factor	0.1583
Rwork	0.157
R-free	0.18150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ry1
RMSD bond length	0.008
RMSD bond angle	1.169
Data reduction software	xia2
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.450	1.600
High resolution limit [Å]	1.540	1.540
Rmerge	0.050	0.620
Number of reflections	84164
<I/σ(I)>	15.6	2.34
Completeness [%]	99.6	99.6
Redundancy	3.3	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5		CONDITION A9 OF THE MORPHEUS SCREEN: 0.1 M BICINE/TRIZMA BASE PH 8.5, 10% W/V POLYETHYLENE GLYCOL 20,000, 20% V/V POLYETHYLENE GLYCOL MONOMETHYL ETHER 550, 30 MM MAGNESIUM CHLORIDE AND 30 MM CALCIUM CHLORIDE. SITTING DROP.