4YVX

Crystal structure of AKR1C3 complexed with glimepiride

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OXFORD DIFFRACTION ENHANCE ULTRA
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-26
Detector	OXFORD ONYX CCD
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	47.000, 49.265, 83.723
Unit cell angles	74.65, 86.04, 69.41

Refinement procedure

Resolution	80.709 - 2.300
R-factor	0.18671
Rwork	0.184
R-free	0.23234
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fam
RMSD bond length	0.016
RMSD bond angle	1.829
Data scaling software	SCALA (3.3.21)
Refinement software	REFMAC (5.8.0123)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	80.709	25.505	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge		0.042	0.615
Rmeas	0.171
Rpim	0.071	0.019	0.283
Total number of observations	171310	5192	24536
Number of reflections	30098
<I/σ(I)>	9.2	32.4	2.5
Completeness [%]	99.9	97.8	100
Redundancy	5.7	5.5	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	289	15-20% (w/v) PEG 8000, 100 mM MES, 0.14M NaCl