9CTE

De novo design of protein catalysts for new-to-nature reactions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.1
Spacegroup name	I 41 2 2
Unit cell lengths	71.273, 71.273, 114.942
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.570 - 2.260
R-factor	0.2364
Rwork	0.232
R-free	0.27830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.381
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.570	2.330
High resolution limit [Å]	2.255	2.255
Rpim	0.148
Number of reflections	7287	698
<I/σ(I)>	7
Completeness [%]	99.8
Redundancy	2
CC(1/2)	0.996	0.311

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1M Tris HCl pH 8.5 and 2.0M Ammonium phosphate monobasic