4JWV

Crystal Structure of putative short chain enoyl-CoA hydratase from Novosphingobium aromaticivorans DSM 12444

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-09
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 3
Unit cell lengths	116.311, 116.311, 116.311
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.800 - 2.100
R-factor	0.1429
Rwork	0.141
R-free	0.17930
Structure solution method	SAD
RMSD bond length	0.018
RMSD bond angle	1.757
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELXS
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.116	0.067	0.773
Number of reflections	30946
<I/σ(I)>	8.2
Completeness [%]	100.0	100	100
Redundancy	12.2	11.1	12

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	The drop was 200 nl 13.75 mg/ml protein mixed with 200 nl Qiagen Cryos Suite condition A4 (4.25 % isopropanol, 1.7 M Ammonium Sulfate, 15% glycerol). The crystallization reservoir contained only 1.5 M NaCl, VAPOR DIFFUSION, SITTING DROP, temperature 289K