5XK3

Crystal structure of apo form Isosesquilavandulyl Diphosphate Synthase from Streptomyces sp. strain CNH-189

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	2016-06-30
Detector	RAYONIX MX-300
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	68.115, 121.198, 126.527
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.278 - 1.996
R-factor	0.1697
Rwork	0.169
R-free	0.19990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vfw
RMSD bond length	0.006
RMSD bond angle	0.825
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	BALBES
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.070
High resolution limit [Å]	1.996	1.996
Rmerge	0.051	0.518
Number of reflections	71134	6984
<I/σ(I)>	22.8	2.9
Completeness [%]	99.2	98.8
Redundancy	4.2	3.9
CC(1/2)	0.996	0.947

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), 150 mM NaCl RESERVOIR: 0.2 M (NH4)2SO4, 0.1 M MES pH 6.5, 30% PEG 5000MME