7X2S

Crystal Structure of hetero-Diels-Alderase PycR1 in complex with Neosetophomone B and tropolone o-quinone methide

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	2022-01-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9784
Spacegroup name	P 43 21 2
Unit cell lengths	79.280, 79.280, 164.931
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.180 - 1.920
R-factor	0.1819
Rwork	0.181
R-free	0.20610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7x2n
RMSD bond length	0.010
RMSD bond angle	1.054
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]	45.180	1.970
High resolution limit [Å]	1.920	1.920
Rmerge	0.135	2.652
Rmeas	0.140	2.753
Rpim	0.039	0.738
Number of reflections	41094	2709
<I/σ(I)>	18.2	2.1
Completeness [%]	100.0	100
Redundancy	24.7	26.2
CC(1/2)	0.999	0.879

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.1 M MES pH=6.5, 0.2 M Ammonium sulfate, 20%(w/v) PEG8000