3RCB

Crystal structure of the K102E mutant of KijD10, a 3-ketoreductase from Actinomadura kijaniata in complex with TDP-benzene and NADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-26
Detector	Bruker Platinum 135
Wavelength(s)	1.5418
Spacegroup name	I 2 2 2
Unit cell lengths	72.371, 103.497, 145.154
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.000 - 2.490
R-factor	0.19192
Rwork	0.189
R-free	0.25299
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	model generated using binary complex PDB entry 3RBV
RMSD bond length	0.010
RMSD bond angle	2.275
Data reduction software	SAINT
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	REFMAC (5.5.0066)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.270	2.580
High resolution limit [Å]	2.490	2.490
Rmerge	0.096	0.238
Number of reflections	18970
<I/σ(I)>	10.6	3.2
Completeness [%]	96.9	86.9
Redundancy	4	10.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	1.2 M sodium/potassium phosphate, 100 mM HEPPS, 5 mM TDP-benzene, 5 mM NADP, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K