5DHI

Nicotiana tabacum 5-epi-aristolochene synthase mutant W273E - nonalkylated

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	277
Detector technology	CCD
Collection date	2014-07-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00004
Spacegroup name	P 41 21 2
Unit cell lengths	126.290, 126.290, 123.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.480 - 2.250
R-factor	0.1923
Rwork	0.191
R-free	0.22720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eas
RMSD bond length	0.007
RMSD bond angle	0.808
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.480	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.128	0.769
Number of reflections	46034
<I/σ(I)>	12.84	1.78
Completeness [%]	96.1	83
Redundancy	8.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	PEG 8000, MgCl2, MOPSO