7P9A

Structure of cyclohex-1-ene-1-carboxyl-CoA dehydrogenase complexed with cyclohex-1,5-diene-1-carboxyl-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-12-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	F 2 2 2
Unit cell lengths	76.260, 173.590, 331.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.612 - 1.500
R-factor	0.1858
Rwork	0.185
R-free	0.20530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID 7P98
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.612	46.612	1.600
High resolution limit [Å]	1.500	12.000	1.500
Rmerge	0.089	0.032	0.554
Rmeas	0.097	0.036	0.648
Total number of observations	831405
Number of reflections	144112	391	11931
<I/σ(I)>	17.36	48.02	2.13
Completeness [%]	82.6	97.3	39.2
Redundancy	5.769	6.238	3.372
CC(1/2)	0.998	0.998	0.839

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	25% 6000, 0.3 M sodium/potassium tartrate, 5% glycerol