1IHI

Crystal Structure of Human Type III 3-alpha-Hydroxysteroid Dehydrogenase/Bile Acid Binding Protein (AKR1C2) Complexed with NADP+ and Ursodeoxycholate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	SIEMENS
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-11-12
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	H 3 2
Unit cell lengths	144.090, 144.090, 202.770
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	8.000 - 3.000
R-factor	0.223 *
Rwork	0.223
R-free	0.27800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1AFS.PDB
RMSD bond length	0.009
RMSD bond angle	23.300 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.180
High resolution limit [Å]	3.000	3.000
Rmerge	0.052	0.101
Total number of observations	99026 *
Number of reflections	16424
<I/σ(I)>	20.3	12
Completeness [%]	98.0	95.9
Redundancy	6.1	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	22 *	PEG 5000 MME, SODIUM CACODYLATE, AMMONIUM SULFATE, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG5000 MME	23 (%)
2	1	reservoir	sodium cacodylate	100 (mM)
3	1	reservoir	ammonium sulfate	200 (mM)