6A3X

Crystal structure of a synthase 1 from Santalum album in complex with ligand s

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13C1
Synchrotron site	NSRRC
Beamline	BL13C1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-05-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	85.760, 139.484, 111.178
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.750
R-factor	0.1613
Rwork	0.160
R-free	0.18540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ong
RMSD bond length	0.010
RMSD bond angle	1.455
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	1.810
High resolution limit [Å]	1.750	3.770	1.750
Rmerge	0.052	0.026	0.606
Rmeas	0.055	0.028	0.646
Rpim	0.019	0.010	0.222
Total number of observations	552998
Number of reflections	66681	6943	6525
<I/σ(I)>	16
Completeness [%]	99.4	99.3	98.8
Redundancy	8.3	8	8.3
CC(1/2)		0.999	0.871

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	Ammonium Sulfate, HEPES, MgCl2