6HG6

Clostridium beijerinckii aldo-keto reductase Cbei_3974 with NADPH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.91587
Spacegroup name	I 4
Unit cell lengths	109.165, 109.165, 72.157
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.580 - 1.750
R-factor	0.16605
Rwork	0.165
R-free	0.19274
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5t79
RMSD bond length	0.016
RMSD bond angle	1.983
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.580	1.800
High resolution limit [Å]	1.750	1.750
Rmerge	0.082	0.809
Rmeas	0.094	0.963
Number of reflections	42762	3169
<I/σ(I)>	13.3	1.7
Completeness [%]	100.0	100
Redundancy	7.4	7
CC(1/2)	0.997	0.725

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	90 mM MOPS pH 7.6, 271 mM NH4Cl2, 2.7% PEG 8K, 10 mM NADPH, 2 mM 4-pyridine methanol