1PYF

Structure of NADPH-dependent family 11 aldo-keto reductase AKR11A(apo)

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2003-01-21
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97903, 0.88558, 0.97922
Spacegroup name	P 21 21 21
Unit cell lengths	46.277, 88.101, 94.566
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.800
R-factor	0.197
Rwork	0.197
R-free	0.22200
Structure solution method	MAD
RMSD bond length	0.019
RMSD bond angle	1.780
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.059	0.400
Total number of observations	158756 *
Number of reflections	36324 *
<I/σ(I)>	16.6	3.9
Completeness [%]	98.8 *	94.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.9 *	4 *	PEG 3000, CHES, pH 9.86, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	46 (mg/ml)
2	1	reservoir	CHES	100 (mM)	pH9.9
3	1	reservoir	PEG3000	32 (%(w/v))