8S4P

Crystal structure of an Ene-reductase from Penicillium steckii

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	2023-07-04
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9655
Spacegroup name	P 1 21 1
Unit cell lengths	107.482, 175.292, 107.532
Unit cell angles	90.00, 111.53, 90.00

Refinement procedure

Resolution	86.880 - 2.290
R-factor	0.213
Rwork	0.201
R-free	0.27500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.021
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20_4459: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.900	2.330
High resolution limit [Å]	2.290	2.290
Rpim	0.084	0.391
Number of reflections	164580	8106
<I/σ(I)>	8.3
Completeness [%]	99.1
Redundancy	6.9
CC(1/2)	0.991	0.724

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.16 M calcium acetate, 0.08 M sodium cacodylate, 14.4 PEG8000, 20 % glycerol