4JYL

Crystal structure of enoyl-CoA hydratase from Thermoplasma volcanium GSS1

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	2013-03-06
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	80.102, 117.229, 91.505
Unit cell angles	90.00, 91.43, 90.00

Refinement procedure

Resolution	45.780 - 2.370
R-factor	0.1589
Rwork	0.157
R-free	0.19050
Structure solution method	SAD
RMSD bond length	0.017
RMSD bond angle	1.717
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELX
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.410
High resolution limit [Å]	2.370	6.430	2.370
Rmerge	0.165	0.081	0.680
Number of reflections	68489
<I/σ(I)>	15.2		1.9
Completeness [%]	99.8	99.9	99.1
Redundancy	5.6	5.6	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	289	1 ul of 15.3 mg/ml protein in 20mM HEPES pH 7.5, 150 mM NaCl, 10% Glycerol, 0.1% Sodium Azide and 0.5mM TCEP were mixed with 1 ul of The Cryos Suite condition #26 (0.07 M tri-Sodium citrate pH 5.6, 0.7 M Ammonium phosphate, 30% (v/v) Glycerol) and equilibrated against 1.9 M NaCl in QIAGEN EasyXtal 15-Well Tool plate, VAPOR DIFFUSION, HANGING DROP, temperature 289K