7X3Z

Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 1 complexed with estrone and NAD

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	2018-02-08
Detector	MAR CCD 165 mm
Wavelength(s)	0.97931
Spacegroup name	P 21 21 21
Unit cell lengths	43.050, 108.150, 117.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.990 - 2.250
R-factor	0.19316
Rwork	0.190
R-free	0.25465
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jtv
RMSD bond length	0.008
RMSD bond angle	1.606
Data reduction software	MOSFLM (7.2.0)
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.4.05)
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.370
High resolution limit [Å]	2.250	2.250
Rmeas	0.202	0.509
Rpim	0.075	0.185
Total number of observations	196005	28323
Number of reflections	26759	3824
<I/σ(I)>	7.9	3.4
Completeness [%]	99.9
Redundancy	7.3	7.4
CC(1/2)	0.983	0.932

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		300	KH2PO4, PEG 8000