5C05

Crystal Structure of Gamma-terpinene Synthase from Thymus vulgaris

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-09-12
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	50.200, 79.610, 93.320
Unit cell angles	94.79, 103.31, 105.56

Refinement procedure

Resolution	29.840 - 1.650
R-factor	0.1639
Rwork	0.164
R-free	0.18630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ong
RMSD bond length	0.011
RMSD bond angle	1.080
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]			1.750
High resolution limit [Å]	1.650	10.000	1.650
Rmerge	0.103	0.046	0.651
Rmeas	0.115	0.051	0.757
Total number of observations	745728
Number of reflections	154186	703	23289
<I/σ(I)>	9.19	21.3	1.96
Completeness [%]	95.7	98.3	89.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	298	20 mM Tris, 0.2 M Ammonium tartrate dibasic, 20% w/v Polyethylene glycol 3350
1	VAPOR DIFFUSION, SITTING DROP	7.8	298	20 mM Tris, 0.2 M Ammonium tartrate dibasic, 20% w/v Polyethylene glycol 3350