6CGC

Crystal structure of human 17beta-HSD type 1 in ternary complex with 2-MeO-CC-156 and NADP+

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	41.750, 107.980, 115.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.660 - 2.100
R-factor	0.2057
Rwork	0.203
R-free	0.25950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jtv
RMSD bond length	0.013
RMSD bond angle	1.793
Data reduction software	MOSFLM (7.2.0)
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.4.05)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.661	24.661	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge		0.046	0.419
Rmeas	0.144	0.050	0.456
Rpim	0.055	0.020	0.178
Total number of observations	173088
Number of reflections	28809	1083	3929
<I/σ(I)>	7.4	11.9	1.8
Completeness [%]	91.9	96.4	87.7
Redundancy	6	6.2	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		300	PEG 8000, potassium phosphate monobasic