8GX4

Crystal structure of Diels-Alderase ApiI in complex with SAM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 31 2 1
Unit cell lengths	98.340, 98.340, 80.410
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	21.291 - 1.970
R-factor	0.208163646967
Rwork	0.206
R-free	0.24478
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7wup
RMSD bond length	0.008
RMSD bond angle	0.906
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.510	2.020
High resolution limit [Å]	1.970	1.970
Rmerge	0.076	1.267
Rmeas	0.080	1.350
Rpim	0.025	0.462
Number of reflections	32051	318124
<I/σ(I)>	25.2	2.5
Completeness [%]	100.0
Redundancy	19.3
CC(1/2)	1.000	0.882

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.1 M HEPES/NaOH PH=7.0, 0.2 M NaCl, 20%(w/v)PEG6000