9Y43

3-hydroxypropionyl-CoA Synthetase (ADP-forming) from Nitrosopumilus maritimus.

Experimental procedure

Experimental method	LAUE
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.73 - 1.85
Spacegroup name	P 21 21 21
Unit cell lengths	81.876, 127.591, 137.764
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.720 - 2.800
Rwork	0.210
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.037
RMSD bond angle	2.320
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.720	3.000
High resolution limit [Å]	2.800	2.800
Number of reflections	26655	1481
<I/σ(I)>	9.3	1.4
Completeness [%]	92.6	61.4
Redundancy	13.1	13.3
CC(1/2)	0.995	0.430

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	200 mM Magnesium chloride hexahydrate, 100 mM Tris pH 8.5, 7% (v/v) PEG 6000