4LTZ

F95M Epi-isozizaene synthase: Complex with Mg, inorganic pyrophosphate and benzyl triethyl ammonium cation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-08-07
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.542
Spacegroup name	P 1 21 1
Unit cell lengths	53.011, 47.253, 75.300
Unit cell angles	90.00, 95.95, 90.00

Refinement procedure

Resolution	26.577 - 2.448
R-factor	0.1889
Rwork	0.185
R-free	0.22430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDBID: 3KB9
RMSD bond length	0.002
RMSD bond angle	0.663
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: dev_1391))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.540
High resolution limit [Å]	2.448	2.450
Rmerge	0.119	0.400
Number of reflections	13884
<I/σ(I)>	10.909	3.455
Completeness [%]	99.9	100
Redundancy	4.4	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	A 0.6 uL drop of protein solution [15 mg/mL F95M EIZS, 20 mM Tris-HCl (pH 7.5), 300 mM NaCl, 10 mM MgCl2, 10% glycerol, 2 mM TCEP, 2 mM sodium pyrophosphate, 2 mM BTAC] was added to 0.6 uL of precipitant solution [100 mM Bis-Tris (pH 5.5), 200 mM (NH4)2SO4, 25% polyethylene glycol 3350] and equilibrated against a 110 uL well reservoir of precipitant solution. , VAPOR DIFFUSION, SITTING DROP, temperature 298K