3GK7

Crystal structure of 4-hydroxybutyrate CoA-Transferase from Clostridium aminobutyricum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2008-06-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0707
Spacegroup name	P 41 2 2
Unit cell lengths	116.589, 116.589, 174.328
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 1.850
R-factor	0.18751
Rwork	0.186
R-free	0.21060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB-entry 2OAS
RMSD bond length	0.010
RMSD bond angle	1.211
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.900
High resolution limit [Å]	1.850	1.850
Rmerge	0.124	0.574
Number of reflections	99904
<I/σ(I)>	12	1.5
Completeness [%]	98.8	94.1
Redundancy	4.4	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.0015mL protein solution (100mM Tris/HCl, pH 7.0, 150mM NaCl), 0.0003mL spermidine, 0.0012mL reservoir solution (20% PEG 550 MME, 0.1M HEPES, pH 6.5), VAPOR DIFFUSION, HANGING DROP, temperature 293K