7YAV

Crystal structure of Diels-Alderase MaDA1

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	2020-12-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97915
Spacegroup name	P 21 21 21
Unit cell lengths	82.783, 104.521, 141.657
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.100
R-factor	0.196
Rwork	0.195
R-free	0.22620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7e2v
RMSD bond length	0.008
RMSD bond angle	0.849
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.140
High resolution limit [Å]	2.100	2.100
Number of reflections	71677	3567
<I/σ(I)>	4.7
Completeness [%]	99.8
Redundancy	12.7
CC(1/2)	0.993	0.863

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.1 M Bis-Tris (pH 5.5) and 25% PEG3350