6U9I

Crystal structure of BvnE pinacolase from Penicillium brevicompactum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0331
Spacegroup name	P 32 2 1
Unit cell lengths	105.580, 105.580, 61.648
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.717 - 1.777
R-factor	0.1794
Rwork	0.178
R-free	0.20190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5x9j
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.717	1.840
High resolution limit [Å]	1.770	1.770
Rmerge	0.129	0.950
Number of reflections	38383	3783
<I/σ(I)>	20.71	2.6
Completeness [%]	99.9	99.5
Redundancy	19.9	18.2
CC(1/2)	0.999	0.886

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	26% PEG 3350, 0.1 M Tris pH 8.5, 4% v/v Pentaerythritol ethoxylate (3/4 EO/OH)