5ZAI

Crystal structure of 3-Hydroxypropionyl-CoA dehydratase from Metallosphaera sedula

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2017-05-10
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	P 1 21 1
Unit cell lengths	84.685, 130.170, 84.791
Unit cell angles	90.00, 119.57, 90.00

Refinement procedure

Resolution	25.830 - 1.800
R-factor	0.1856
Rwork	0.183
R-free	0.22940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pzk
RMSD bond length	0.011
RMSD bond angle	1.499
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.750	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.082	0.359
Rpim	0.035	0.202
Number of reflections	138405	12686
<I/σ(I)>	30.4
Completeness [%]	98.4
Redundancy	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	293	10%(w/v) polyethylene glycol (PEG) 8000, 0.1M Sodium-potassium phosphate, pH 6.2, 0.2M Sodium Chloride, 10mM Ethylenediaminetetraacetic acid (EDTA) disodium salt dehydrate