8OZ8

Crystal Structure of an Hydroxynitrile lyase variant (H96A) from Granulicella tundricola

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 65 2 2
Unit cell lengths	152.049, 152.049, 109.920
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	65.840 - 1.850
R-factor	0.1653
Rwork	0.164
R-free	0.19510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.755
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	131.680	131.680	1.890
High resolution limit [Å]	1.850	9.060	1.850
Rmerge	0.246	0.065	2.258
Rmeas	0.270	0.071	2.472
Rpim	0.111	0.028	1.001
Number of reflections	64090	656	3897
<I/σ(I)>	8.7
Completeness [%]	100.0	99.8
Redundancy	11.1	9.6	11.5
CC(1/2)	0.995	0.997	0.563

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	KBr, PEG 2000 MME, natrium citrate