6T1E

Streptavidin variants harbouring an artificial organocatalyst based cofactor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-28
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.918400
Spacegroup name	I 41 2 2
Unit cell lengths	57.511, 57.511, 174.663
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.760 - 1.300
R-factor	0.1303
Rwork	0.129
R-free	0.15790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.407
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.760	1.346
High resolution limit [Å]	1.300	1.300
Rmerge	0.088
Rmeas	0.091
Rpim	0.024
Number of reflections	36595	3573
<I/σ(I)>	18.71
Completeness [%]	99.9
Redundancy	14.4
CC(1/2)	1.000	0.398

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	(NH4)2SO4 1.8 M, NaCH3COO 0.1 M, pH 4.6