5XK9

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

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 1 21 1
Unit cell lengths	120.955, 68.774, 129.465
Unit cell angles	90.00, 90.08, 90.00

Refinement procedure

Resolution	24.780 - 2.137
R-factor	0.2329
Rwork	0.233
R-free	0.25330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xk3
RMSD bond length	0.003
RMSD bond angle	0.633
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	2.210
High resolution limit [Å]	2.137	2.140
Rmerge	0.066	0.207
Number of reflections	115165	11565
<I/σ(I)>	15.3	5.6
Completeness [%]	98.1	99.1
Redundancy	3.2	3
CC(1/2)	0.985	0.929

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	PROTEIN: 10 mg/mL in a buffer containing 25 mM Tris-Cl (pH 7.5), 150 mM NaCl RESERVOIR: 0.2 M Na citrate, 20% v/v polyethylene glycol (PEG) 3350 SOAKING: 5 mM MgCl2, 50 mM Na citrate, 24% v/v PEG 3350, 10% v/v glycerol, 10 mM GSPP, 10 mM DMAPP