6A5F

The structure of [4+2] and [6+4] cyclase in the biosynthetic pathway of nargenicin

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	2018-01-22
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97853
Spacegroup name	P 32 2 1
Unit cell lengths	116.990, 116.990, 63.220
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.078 - 2.050
R-factor	0.1608
Rwork	0.159
R-free	0.18430
Structure solution method	MOLECULAR REPLACEMENT
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]	23.080	23.080	2.110
High resolution limit [Å]	2.050	8.940	2.050
Rmerge	0.164	0.087	0.975
Rmeas	0.177	0.093	1.082
Rpim	0.066	0.031	0.455
Total number of observations	199240	3226	12384
Number of reflections	31359	400	2405
<I/σ(I)>	6.6	14	1.6
Completeness [%]	99.5	94	99.2
Redundancy	6.4	8.1	5.1
CC(1/2)	0.991	0.995	0.526

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	295.15	100 mM sodium citrate, pH 4.2, 40% v/v ethanol, 5% w/v PEG 1000