6MNC

CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1 COMPLEXED WITH ESTRONE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1997-08-11
Detector	RIGAKU RAXIS IIC
Wavelength(s)	1.010
Spacegroup name	P 21 21 21
Unit cell lengths	43.560, 110.020, 117.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.790 - 2.400
R-factor	0.2113
Rwork	0.207
R-free	0.28690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jtv
RMSD bond length	0.018
RMSD bond angle	2.063
Data reduction software	MOSFLM (7.0.9)
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.4.05)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.793	49.793	2.530
High resolution limit [Å]	2.400	7.590	2.400
Rmerge		0.043	0.458
Rmeas	0.065	0.050	0.543
Rpim	0.033	0.025	0.287
Number of reflections	21966	816	2955
<I/σ(I)>	12.2	9.5	1.7
Completeness [%]	96.6	98.6	91.7
Redundancy	3.5	3.8	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	MgCl2, PEG3350, Glycerol