5F2B

Expanding Nature's Catalytic Repertoire -Directed Evolution of an Artificial Metalloenzyme for In Vivo Metathesis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	I 41 2 2
Unit cell lengths	57.465, 57.465, 173.564
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.550 - 1.700
R-factor	0.1465
Rwork	0.144
R-free	0.20580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qcb
RMSD bond length	0.032
RMSD bond angle	2.620
Data reduction software	XDS
Data scaling software	Aimless (0.5.15)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.553	40.770	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.103	0.061	2.018
Rpim	0.030	0.019	0.577
Total number of observations	208507	1487	10900
Number of reflections	16547
<I/σ(I)>	12.6	35.2	1.3
Completeness [%]	100.0	99.3	100
Redundancy	12.6	9.8	13
CC(1/2)	0.998	0.997	0.509

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	293	1.5 M ammonium sulfate, 0.1 M sodium acetate