6VJR

Oxygen tolerant Archeal 4hydroxybutyrylCoA dehydratase (4HBD) from N. maritimus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 12.3.1
Synchrotron site	ALS
Beamline	12.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	87.530, 72.954, 180.517
Unit cell angles	90.00, 98.38, 90.00

Refinement procedure

Resolution	34.858 - 1.550
R-factor	0.158
Rwork	0.158
R-free	0.17460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1u8v
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (phenix-dev-3318)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.610
High resolution limit [Å]	1.550	3.340	1.550
Rmerge	0.147	0.106	0.693
Rmeas	0.159	0.115	0.754
Rpim	0.060	0.043	0.293
Total number of observations	2104789
Number of reflections	319062	32491	31630
<I/σ(I)>	7.4
Completeness [%]	97.8	97.9	97.4
Redundancy	6.6	6.8	5.9
CC(1/2)		0.992	0.894

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	8	294	0.1 M Li2SO4, 0.1 M Tris, pH 8 25 % v/v Jeffamine ED-2003