7WAT

The Crystal Structure of Bifunctional Miltiradiene Synthase from Selaginella moellendorffii

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	2017-12-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97853
Spacegroup name	P 21 21 21
Unit cell lengths	55.788, 83.530, 192.071
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.240 - 2.000
R-factor	0.1941
Rwork	0.193
R-free	0.23080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3s9v
RMSD bond length	0.007
RMSD bond angle	0.819
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.070
High resolution limit [Å]	2.000	2.000
Rmeas	0.172
Rpim		0.663
Number of reflections	57086	5031
<I/σ(I)>	11.3
Completeness [%]	93.0
Redundancy	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.1 M MES (pH 6.5) 22% (v/v) PEG 2000 MME