7XSI

SdnG, a Diels Alderase catalyzed the formation of norbornene skeleton in Sordarin biosynthetic pathway

Replaces:  7XFK

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	2021-10-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97852
Spacegroup name	P 1
Unit cell lengths	55.870, 64.920, 83.990
Unit cell angles	70.58, 72.43, 88.01

Refinement procedure

Resolution	57.990 - 2.700
R-factor	0.2317
Rwork	0.228
R-free	0.27790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.477
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.990	57.990	2.830
High resolution limit [Å]	2.700	8.950	2.700
Rmerge	0.073	0.042	1.016
Rmeas	0.087	0.048	1.200
Rpim	0.046	0.024	0.632
Total number of observations	97465	3030	13432
Number of reflections	28569	793	3783
<I/σ(I)>	10.1	30.2	1.4
Completeness [%]	98.3	98.4	97.8
Redundancy	3.4	3.8	3.6
CC(1/2)	0.997	0.997	0.538

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.2 M Ammonium di-hydrogen phosphate, 0.1 M Tris pH 8.5 and 50 % v/v 2-Methyl-2,4-pentanediol