7X2X

Crystal Structure of hetero-Diels-Alderase PycR1 in complex with 10-hydroxy-8E-humulene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	P 43 21 2
Unit cell lengths	78.616, 78.616, 163.064
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.930 - 1.580
R-factor	0.1657
Rwork	0.164
R-free	0.18920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7x2n
RMSD bond length	0.012
RMSD bond angle	1.213
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.930	1.610
High resolution limit [Å]	1.580	1.580
Rmerge	0.094	1.699
Rmeas	0.098	1.767
Rpim	0.026	0.484
Number of reflections	70881	3458
<I/σ(I)>	20.9	2.3
Completeness [%]	100.0	100
Redundancy	25.9	25.5
CC(1/2)	0.999	0.804

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.1 M MES pH=6.0, 0.2 M Ammonium chloride, 20%(w/v) PEG6000