4LZ3

F95H Epi-isozizaene synthase: Complex with Mg, inorganic pyrophosphate and benzyl triethyl ammonium cation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-02
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	P 21 21 21
Unit cell lengths	46.707, 75.644, 107.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.829 - 2.095
R-factor	0.1642
Rwork	0.160
R-free	0.20440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDBID: 3KB9
RMSD bond length	0.003
RMSD bond angle	0.745
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	PHENIX ((phenix.refine: dev_1391))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.180
High resolution limit [Å]	2.095	2.100
Rmerge	0.136	0.323
Number of reflections	23067
<I/σ(I)>	11.859	4.917
Completeness [%]	100.0	100
Redundancy	5.4	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	A 0.6 uL drop of protein solution [10 mg/mL F95H 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 [40 mM KH2PO4, 16% polyethylene glycol 8000, and 20% glycerol] and equilibrated against a 110 uL well reservoir of precipitant solution., VAPOR DIFFUSION, SITTING DROP, temperature 298K