6MNE

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-01-07
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	43.780, 108.240, 117.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.170 - 1.860
R-factor	0.1953
Rwork	0.194
R-free	0.22250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jtv
RMSD bond length	0.009
RMSD bond angle	1.494
Data reduction software	MOSFLM (7.2.0)
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.4.04)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.170	10.000	1.960
High resolution limit [Å]	1.860	5.880	1.860
Rmerge		0.044	0.480
Rmeas	0.091	0.048	0.516
Rpim	0.033	0.018	0.188
Number of reflections	47986	1699	6911
<I/σ(I)>	13.7	11	1.4
Completeness [%]	100.0	99.9	100
Redundancy	7.4	6.7	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	300	KH2PO4, PEG8000