6FX7

Crystal structure of in vitro evolved Af1521

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96861
Spacegroup name	C 1 2 1
Unit cell lengths	141.312, 39.535, 35.964
Unit cell angles	90.00, 97.70, 90.00

Refinement procedure

Resolution	70.020 - 1.820
R-factor	0.188
Rwork	0.187
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bfq
RMSD bond length	0.010
RMSD bond angle	1.020
Data reduction software	XDS
Data scaling software	autoPROC (1.0.5)
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.020	1.850
High resolution limit [Å]	1.820	1.820
Rmerge	0.185	2.528
Rmeas	0.221	3.116
Rpim	0.119	1.796
Number of reflections	17843	841
<I/σ(I)>	8.6	1.4
Completeness [%]	99.7	96
Redundancy	6.4	5.4
CC(1/2)	0.993	0.530

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277	25 %w/v PEG3350, 0,2M sodium chloride, 0.1 M bis-tris, 2mM ADP-ribose