4LZ0

A236G Epi-isozizaene synthase: Complex with Mg, inorganic pyrophosphate and benzyl triethyl ammonium cation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-10
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	53.137, 47.220, 75.211
Unit cell angles	90.00, 95.51, 90.00

Refinement procedure

Resolution	37.431 - 1.754
R-factor	0.1658
Rwork	0.164
R-free	0.19780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDBID: 3KB9
RMSD bond length	0.007
RMSD bond angle	1.083
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.820
High resolution limit [Å]	1.754	1.760
Rmerge	0.071	0.339
Number of reflections	37050
<I/σ(I)>	13.689	2.73
Completeness [%]	99.2	98.2
Redundancy	3.3	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	a 4 uL drop of protein solution [8 mg/mL A236G EIZS, 20 mM Tris-HCl (pH 7.5), 300 mM NaCl, 10 mM MgCl2, 10% glycerol, 1 mM TCEP, 2 mM sodium pyrophosphate, 2 mM benzyltriethylammonium chloride (BTAC)] was added to a 4 uL drop of precipitant solution [100 mM Bis-Tris (pH 5.5), 25-28% polyethylene glycol 3350, 0.2 M (NH4)2SO4] and equilibrated against a 1 mL reservoir of precipitant solution at 298K., VAPOR DIFFUSION, HANGING DROP