9FD7

Re-engineered peroxygenase variant of 2-deoxy-D-ribose-5-phosphate aldolase in substrate-free state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9655
Spacegroup name	P 1 21 1
Unit cell lengths	48.173, 72.752, 70.919
Unit cell angles	90.00, 96.19, 90.00

Refinement procedure

Resolution	50.680 - 1.400
R-factor	0.13502
Rwork	0.134
R-free	0.15708
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.678
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.750	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.059	0.796
Rmeas	0.064	0.875
Rpim	0.025	0.354
Total number of observations	604885	20006
Number of reflections	91423	3626
<I/σ(I)>	16.9	2.2
Completeness [%]	95.7
Redundancy	6.6	5.5
CC(1/2)	0.999	0.746

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	Protein was concentrated to 8 mg/mL in 20 mM potassium phosphate, pH 7. Crystallization conditions: 0-4% 2-propanol, 22-24% PEG 3350 in 0.1 M HEPES, pH 7.5.