6DTP

CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1 COMPLEXED WITH EM139

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2009-06-16
Detector	MAR CCD 165 mm
Wavelength(s)	0.97929
Spacegroup name	I 1 2 1
Unit cell lengths	120.761, 42.188, 122.671
Unit cell angles	90.00, 102.07, 90.00

Refinement procedure

Resolution	35.670 - 2.000
R-factor	0.193
Rwork	0.191
R-free	0.23370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jtv
RMSD bond length	0.010
RMSD bond angle	1.483
Data reduction software	MOSFLM (6.2.6)
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]	35.675	35.675	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge		0.042	0.269
Rmeas	0.086	0.050	0.315
Rpim	0.045	0.026	0.163
Number of reflections	38108	1107	5536
<I/σ(I)>	8.5	14.2	2.4
Completeness [%]	92.7	80.4	92.5
Redundancy	3.6	3.4	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	MgCl2, PEG4000