7ONM

Carbonic anhydrase II mutant (N67G-E69R-I91C) dually binding an IrCp* complex to generate an artificial transfer hydrogenase (ATHase)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-07
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.999995
Spacegroup name	P 21 21 21
Unit cell lengths	42.172, 73.959, 74.959
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.508 - 1.769
Rwork	0.178
R-free	0.22330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qfu
RMSD bond length	0.010
RMSD bond angle	2.989
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.170	1.800
High resolution limit [Å]	1.769	1.769
Rmerge	0.411	2.206
Number of reflections	23598	1304
<I/σ(I)>	6.7	1.3
Completeness [%]	100.0	99.4
Redundancy	13	12.6
CC(1/2)	0.988	0.480

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	0.1 M Tris pH 8.0, 0.2 M lithium chloride, 20% w/v polyethylene glycol 6,000