5ILK

Tobacco 5-epi-aristolochene synthase with partial density from MOPSO or BIS-TRIS buffer molecule in the active site

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	2013-07-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 41 21 2
Unit cell lengths	126.960, 126.960, 123.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.767 - 2.350
R-factor	0.2031
Rwork	0.201
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5im1
RMSD bond length	0.008
RMSD bond angle	0.981
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]	50.770	2.434
High resolution limit [Å]	2.350	2.350
Rmerge	0.095	0.386
Number of reflections	35665
<I/σ(I)>	10.1	2.52
Completeness [%]	84.0	64.51
Redundancy	6.3	3
CC(1/2)	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	278	Reservoir: 100 mM MOPSO, pH 7, 300 mM Mg Acetate, 13% PEG 8000 Soaked in 50 mM MOPSO (pH 7), 10 mM BIS-TRIS (pH 6.5) 110 mM Mg Acetate, 10% PEG 8000