1MRQ

Crystal structure of human 20alpha-HSD in ternary complex with NADP and 20alpha-hydroxy-progesterone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-02-16
Detector	RIGAKU RAXIS
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	39.650, 83.540, 100.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.590
Rwork	0.173
R-free	0.19400 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j96
RMSD bond length	0.006
RMSD bond angle	1.258 *
Data reduction software	XDS
Data scaling software	XDS
Phasing software	AMoRE
Refinement software	REFMAC (5.1.07)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.620
High resolution limit [Å]	1.590	1.590
Rmerge	0.056	0.172
Total number of observations	295545 *
Number of reflections	44183 *	1482 *
<I/σ(I)>	23.8	6.1
Completeness [%]	95.9 *	60.6
Redundancy	6.7	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	4 *	PEG 4000, HEPES, ammonium sulfate, calcium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	14 (mg/ml)
2	1	reservoir		10 (mM)
3	1	reservoir	EDTA	1 (mM)
4	1	reservoir	beta-mercaptoethanol	1 (mM)