9FD8

Re-engineered peroxygenase variant of 2-deoxy-D-ribose-5-phosphate aldolase, Schiff-base complex with 4-chloro-cinnamaldehyde

This is a non-PDB format compatible entry.

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	48.084, 72.470, 70.885
Unit cell angles	90.00, 96.20, 90.00

Refinement procedure

Resolution	47.850 - 1.580
R-factor	0.16514
Rwork	0.164
R-free	0.18472
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.601
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.000	1.610
High resolution limit [Å]	1.580	1.580
Rmerge	0.084	0.664
Rmeas	0.101	0.862
Rpim	0.055	0.542
Total number of observations		6512
Number of reflections	65329	2935
<I/σ(I)>	7.2	1
Completeness [%]	98.7
Redundancy	3.2	2.2
CC(1/2)	0.996	0.455

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. The Schiff-base complex was obtained by brief soaking (about 30 seconds) in saturated ligand solution prepared with crystallization solution plus 25% glycerol