5KET

Structure of the aldo-keto reductase from Coptotermes gestroi

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-03-24
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.46
Spacegroup name	H 3 2
Unit cell lengths	131.141, 131.141, 290.657
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.744 - 2.850
R-factor	0.2417
Rwork	0.239
R-free	0.29300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hbk
RMSD bond length	0.009
RMSD bond angle	0.968
Data scaling software	Aimless (0.5.8)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.740	44.740	3.000
High resolution limit [Å]	2.850	9.010	2.850
Rmerge	0.290	0.046	1.648
Rmeas	0.309	0.049	1.772
Rpim	0.105	0.017	0.643
Total number of observations	195360	6127	24398
Number of reflections	22740
<I/σ(I)>	8.6	33	1.5
Completeness [%]	99.8	97.6	99.9
Redundancy	8.6	8	7.5
CC(1/2)	0.987	0.999	0.536

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	0.1 M magnesium sulfate, 10% PEG400, 2 M ammonium phosphate dibasic