4JIH

Crystal Structure Of AKR1B10 Complexed With NADP+ And Epalrestat

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OXFORD DIFFRACTION ENHANCE ULTRA
Temperature [K]	100
Detector technology	CCD
Collection date	2013-01-08
Detector	OXFORD ONYX CCD
Wavelength(s)	1.5418
Spacegroup name	P 61
Unit cell lengths	88.963, 88.963, 77.822
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.388 - 2.300
R-factor	0.1526
Rwork	0.153
R-free	0.21830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gqg
RMSD bond length	0.009
RMSD bond angle	1.352
Data reduction software	CrysalisPro
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.390	24.390	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge	0.118	0.033	0.511
Number of reflections	15361
<I/σ(I)>		47.4	2.9
Completeness [%]	98.2	94.1	97.1
Redundancy	5.6	5.7	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	289	30-35% (w/v) PEG 6000 and 100 mM Tris-base (pH 9.0), VAPOR DIFFUSION, HANGING DROP, temperature 289K