7X2N

Crystal structure of Diels-Alderase PycR1

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	2021-07-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	P 43 21 2
Unit cell lengths	78.321, 78.321, 164.001
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.830 - 1.720
R-factor	0.1618
Rwork	0.161
R-free	0.18630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2p4o
RMSD bond length	0.019
RMSD bond angle	1.471
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.890	1.750
High resolution limit [Å]	1.720	1.720
Rmerge	0.084	1.778
Rpim	0.023	0.503
Number of reflections	55134	2891
<I/σ(I)>	23.8
Completeness [%]	100.0	100
Redundancy	25.7
CC(1/2)	0.999	0.806

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.1 M Tris-Sodium citrate, 20% (w/v)PEG4000, 5% (w/v)Isopropanol