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	34.880 - 1.550
R-factor	0.12662
Rwork	0.126
R-free	0.15773
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1u8v
RMSD bond length	0.011
RMSD bond angle	1.789
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0430)

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