3F5O

Crystal Structure of hTHEM2(undecan-2-one-CoA) complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-11-19
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	91.032, 110.632, 119.819
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.730 - 1.700
R-factor	0.20051
Rwork	0.199
R-free	0.23701
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2f0x
RMSD bond length	0.019
RMSD bond angle	1.821
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.760
High resolution limit [Å]	1.700	1.700
Number of reflections	134034
Completeness [%]	99.1	99.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	15% PEG3350, 0.1M ammonium citrate, dibasic, 5-10% glycerol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K