6A5H

The structure of [4+2] and [6+4] cyclase in the biosynthetic pathway of unidentified natural product

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-05
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97930
Spacegroup name	P 41 2 2
Unit cell lengths	88.550, 88.550, 92.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.943 - 1.618
R-factor	0.1755
Rwork	0.174
R-free	0.20060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6a5f
Data scaling software	Aimless (0.6.3)
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.940	31.940	1.650
High resolution limit [Å]	1.620	8.860	1.620
Rmerge	0.141	0.110	0.310
Rmeas	0.152	0.118	0.333
Rpim	0.056	0.042	0.120
Total number of observations	335848	2497	17139
Number of reflections	47357	356	2297
<I/σ(I)>	9.2	12.7	5
Completeness [%]	99.9	98.2	100
Redundancy	7.1	7	7.5
CC(1/2)	0.989	0.972	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295.15	2 M ammonium sulfate, 100 mM MES, pH 6.5, 200mM NaCl for StmD and 101015DA crystallization