1PZ0

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	CCD
Collection date	2003-03-26
Detector	ADSC QUANTUM 315
Wavelength(s)	0.95369
Spacegroup name	P 21 21 21
Unit cell lengths	45.525, 84.262, 93.953
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.350
R-factor	0.189
Rwork	0.189
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AKR11A(apo)
RMSD bond length	0.007
RMSD bond angle	1.460
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	EPMR
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.093	0.218
Total number of observations	45409 *
Number of reflections	14813 *
<I/σ(I)>	17	3.3
Completeness [%]	94.3 *	96.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	10.4 *	4 *	PEG 3000, NADP+, pH 10.37, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	6.9 (mg/ml)
2	1	drop	NADP+	5 (mM)
3	1	reservoir	PEG3000	40 (%)	pH10.4