9FD9

Re-engineered peroxygenase variant of 2-deoxy-D-ribose-5-phosphate aldolase, Schiff-base complex with 4-nitro-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 PILATUS 6M
Wavelength(s)	0.965459
Spacegroup name	P 1 21 1
Unit cell lengths	48.095, 72.531, 70.688
Unit cell angles	90.00, 96.27, 90.00

Refinement procedure

Resolution	41.730 - 1.520
R-factor	0.18777
Rwork	0.186
R-free	0.21755
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.782
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]	47.810	1.550
High resolution limit [Å]	1.520	1.520
Rmerge	0.090	1.155
Rmeas	0.115	1.471
Rpim	0.072	0.900
Total number of observations	164586	8355
Number of reflections	70796	3451
<I/σ(I)>	7	0.8
Completeness [%]	95.5
Redundancy	2.3	2.4
CC(1/2)	0.988	0.312

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