5IKH

Tobacco 5-epi-aristolochene synthase M4 mutant with (-)-premnaspirodiene

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]	100
Detector technology	CCD
Collection date	2006-06-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 41 21 2
Unit cell lengths	126.190, 126.190, 122.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.047 - 2.100
R-factor	0.1825
Rwork	0.181
R-free	0.22430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5im1
RMSD bond length	0.007
RMSD bond angle	0.941
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.050	2.175
High resolution limit [Å]	2.100	2.100
Rmerge	0.083	0.857
Number of reflections	57966
<I/σ(I)>	14.47	2.22
Completeness [%]	100.0	100
Redundancy	7.8	8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	278	100 mM MOPSO, pH 7, 100 mM Mg Acetate, 10% PEG 8000