2Q2W

Structure of D-3-Hydroxybutyrate Dehydrogenase from Pseudomonas putida

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-03-10
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5419
Spacegroup name	C 1 2 1
Unit cell lengths	117.684, 58.814, 119.462
Unit cell angles	90.00, 93.72, 90.00

Refinement procedure

Resolution	30.000 - 2.120
R-factor	0.184
Rwork	0.181
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q2q
RMSD bond length	0.028
RMSD bond angle	2.027
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.200
High resolution limit [Å]	2.120	4.560	2.120
Rmerge	0.067	0.037	0.369
Number of reflections	46410
<I/σ(I)>	17.2
Completeness [%]	99.1	99.8	94.4
Redundancy	9.9	10.1	7.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	295	20 % PEG1500, 0.2 mM calcium chloride, 10mM acetoacetate, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 295K