9CLR

Hydroxynitrile Lyase from Hevea brasiliensis with Seventy-one Mutations

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	49.966, 80.751, 135.456
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.490 - 1.990
R-factor	0.2217
Rwork	0.220
R-free	0.25320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.899
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]	42.490	2.061
High resolution limit [Å]	1.990	1.990
Rmerge	0.995	0.877
Rmeas	0.183	0.943
Rpim	0.066	0.342
Number of reflections	36436	3148
<I/σ(I)>	7.6	2.8
Completeness [%]	94.6	83.36
Redundancy	5.98
CC(1/2)	0.995	0.804

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.1 M Tris pH 8.5, 0.2 M magnesium chloride hexahydrate, 25% w/v Polyethylene glycol 3,350