5XK8

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-28
Detector	RAYONIX MX300-HS
Wavelength(s)	0.9998
Spacegroup name	P 21 21 21
Unit cell lengths	65.342, 121.151, 121.246
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.867 - 2.304
R-factor	0.1869
Rwork	0.185
R-free	0.21470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xk3
RMSD bond length	0.003
RMSD bond angle	0.611
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.061	0.401
Number of reflections	42982	4245
<I/σ(I)>	24.3	3.2
Completeness [%]	99.3	99.4
Redundancy	3.5	3.5
CC(1/2)		0.961

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 GPP