3O3N

(R)-2-hydroxyisocaproyl-CoA dehydratase in complex with its substrate (R)-2-hydroxyisocaproyl-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-10-14
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	P 21 21 21
Unit cell lengths	70.648, 126.683, 177.699
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.300
R-factor	0.2345
Rwork	0.228
R-free	0.28300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o3m
RMSD bond length	0.005
RMSD bond angle	1.382
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.400
High resolution limit [Å]	2.300	2.300
Number of reflections	71258
<I/σ(I)>	14.4	3.76
Completeness [%]	99.4	98.8
Redundancy	7.8	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	290	reservoir solution: 23 % PEG 3350, 0.1MBis-Tris Prior to freezing in liquid nitrogen the crystal was soaked in 0.1M Bis-Tris, 20 % PEG 3350, 25 % PEG 400 and 3.8 mM (R)-2-hydroxyisocaproyl-CoA for 30 minutes, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K