6KIK

Crystal structure of a thermostable aldo-keto reductase Tm1743 in complex with inhibitor tolrestat

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97861
Spacegroup name	P 31 2 1
Unit cell lengths	84.594, 84.594, 92.990
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.256 - 1.601
R-factor	0.1716
Rwork	0.171
R-free	0.18950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dan
RMSD bond length	0.005
RMSD bond angle	0.834
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.630
High resolution limit [Å]	1.601	1.601
Rmerge	0.099	0.450
Rpim	0.023	0.103
Number of reflections	51163	2535
<I/σ(I)>	5.3
Completeness [%]	100.0	100
Redundancy	19.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	PEG 100000, 0.1 M sodium acetate trihydrate