3GMD

Structure-based design of 7-Azaindole-pyrrolidines as inhibitors of 11beta-Hydroxysteroid-Dehydrogenase type I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Detector	PSI PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	127.336, 70.486, 132.956
Unit cell angles	90.00, 91.78, 90.00

Refinement procedure

Resolution	70.000 - 2.280
R-factor	0.254
Rwork	0.252
R-free	0.30600
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XDS
Phasing software	AMoRE
Refinement software	CNX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	132.450	2.340
High resolution limit [Å]	2.280	2.280
Rmerge	0.088	0.354
Number of reflections	103009
<I/σ(I)>	9.27	9.3
Completeness [%]	95.9	96.2
Redundancy	2.8	2.45

Crystallization Conditions

crystal ID	method	pH	temperature	details
1