4YVP

Crystal Structure of AKR1C1 complexed with glibenclamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OXFORD DIFFRACTION ENHANCE ULTRA
Temperature [K]	100
Detector technology	CCD
Collection date	2014-08-27
Detector	OXFORD ONYX CCD
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	49.545, 76.168, 88.706
Unit cell angles	90.00, 94.88, 90.00

Refinement procedure

Resolution	88.380 - 2.600
R-factor	0.21338
Rwork	0.212
R-free	0.24724
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nty
RMSD bond length	0.011
RMSD bond angle	1.571
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]	88.385	25.389	2.667
High resolution limit [Å]	2.600	8.220	2.600
Rmerge		0.071	0.667
Rmeas	0.277
Rpim	0.140	0.042	0.395
Total number of observations	79376	2260	11424
Number of reflections	19305
<I/σ(I)>	5.1	10.1	2.2
Completeness [%]	99.8	95.8	100
Redundancy	3.9	3.5	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	289	23-27% (w/v) PEG 4000, 100 mM Hepes, 10mM CaCl2, 0.4M NaCl