7Y3H

Crystal Structure of Diels-Alderase ApiI in complex with SAM and product

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	2021-01-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	P 31 2 1
Unit cell lengths	98.467, 98.467, 80.612
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.640 - 1.970
R-factor	0.2028
Rwork	0.201
R-free	0.24360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7wup
RMSD bond length	0.007
RMSD bond angle	0.926
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]	49.230	2.020
High resolution limit [Å]	1.970	1.970
Rmerge	0.059	0.920
Rmeas	0.063	0.993
Rpim	0.023	0.371
Number of reflections	32310	2247
<I/σ(I)>	28.6	3.3
Completeness [%]	100.0	100
Redundancy	14.2	13.7
CC(1/2)	0.999	0.908

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.2M Na nitrate, 0.1M Bis Tris propane pH 7.5, 20% PEG 3350