5XK7

Crystal structure of Isosesquilavandulyl Diphosphate Synthase from Streptomyces sp. strain CNH-189 in complex with DMAPP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-02-17
Detector	RAYONIX MX-300
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	67.924, 120.653, 126.327
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.729 - 1.911
R-factor	0.1694
Rwork	0.169
R-free	0.19210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xk3
RMSD bond length	0.004
RMSD bond angle	0.754
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.980
High resolution limit [Å]	1.910	1.910
Rmerge	0.048	0.459
Number of reflections	79758	7741
<I/σ(I)>	27.8	2.7
Completeness [%]	98.5	97.1
Redundancy	3.2	3.3
CC(1/2)	0.998	0.958

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	PROTEIN: 10 mg/mL in 25 mM Tris-Cl (pH 7.5) and 150 mM NaCl RESERVOIR: 0.2 M (NH4)2SO4, 0.1 M MES pH 6.5, 30% PEG 5000MME SOAK: 5 mM MgCl2, 5 mM (NH4)4P2O7, 0.1 M MES pH 6.5, 30% PEG 5000MME, 10 mM DMAPP