9DK4

ancestral hydroxynitrile lyase with fifteen substitutions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X17B1
Synchrotron site	NSLS
Beamline	X17B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	67.244, 80.385, 92.823
Unit cell angles	90.00, 90.62, 90.00

Refinement procedure

Resolution	46.410 - 1.880
R-factor	0.1875
Rwork	0.186
R-free	0.22730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.876
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.410	1.930
High resolution limit [Å]	1.880	1.880
Rmerge	0.137	0.408
Rmeas	0.163	0.493
Rpim	0.087	0.305
Number of reflections	73445	3672
<I/σ(I)>	4.6
Completeness [%]	91.4
Redundancy	3.2
CC(1/2)	0.967	0.715

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	J000843, C8 5%(w/v) PEG 20K, 25%(w/v) 1,1,1-tris(hydroxymethyl)propane, 1%(w/v) NDSB 195 (dimethylethylammonium propane sulfonate), 1 mM of each alkali (barium acetate, cesium acetate, rubidium chloride, strontium acetate) and 0.1 M N,N-bis(2-hydroxyethyl)-2-aminoethanesulfonic acid/triethylamine pH 7.5