5JO7

Henbane premnaspirodiene synthase (HPS), also known as Henbane vetispiradiene synthase (HVS) from Hyoscyamus muticus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	100.449, 100.690, 222.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.688 - 2.150
R-factor	0.192
Rwork	0.191
R-free	0.24990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eau
RMSD bond length	0.008
RMSD bond angle	1.127
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.690	2.227
High resolution limit [Å]	2.150	2.150
Rmerge	0.093	0.417
Number of reflections	104879
<I/σ(I)>	13.04	2.15
Completeness [%]	85.1	59.95
Redundancy	6.6	2.6
CC(1/2)	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	296	Hanging drop of 1ul of 20 mg/ml protein and 1 ul of 100 mM PIPES pH 6.5, 200 mM di-sodium tartrate and 23% PEG 20000 with 500 ul of 0.55 M NaCl in the bottom