4QGS

Substrate and cofactor-free form of the Aldehyde Reductase YqhD from E. coli.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	80
Detector technology	CCD
Collection date	2012-09-18
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	102.402, 68.441, 66.602
Unit cell angles	90.00, 118.46, 90.00

Refinement procedure

Resolution	32.668 - 1.700
R-factor	0.1875
Rwork	0.186
R-free	0.21910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.149
Refinement software	PHENIX ((phenix.refine: dev_1639))

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.700
Rmerge	0.040
<I/σ(I)>	35
Completeness [%]	92.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	291	0.3 M NaCl, 25 % (w/v) PEG 3000, and 0.1 M TRIS, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 291K