7E36

A [6+4]-cycloaddition adduct is the biosynthetic intermediate in streptoseomycin biosynthesis

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	2019-06-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97917
Spacegroup name	P 1 21 1
Unit cell lengths	51.280, 104.990, 75.950
Unit cell angles	90.00, 95.95, 90.00

Refinement procedure

Resolution	51.000 - 2.000
R-factor	0.166
Rwork	0.165
R-free	0.20510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tvl
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	75.540	75.540	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.100	0.037	0.573
Rmeas	0.119	0.044	0.700
Rpim	0.063	0.024	0.397
Total number of observations	180663	1913	11297
Number of reflections	54007	633	3917
<I/σ(I)>	7.3	14.4	1.7
Completeness [%]	99.7	99.5	97.4
Redundancy	3.3	3	2.9
CC(1/2)	0.992	0.996	0.619

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295.15	1.6 M magnesium sulfate, 0.1 M MES monohydrate pH 6.5