4GQ0

Crystal structure of AKR1B10 complexed with NADP+ and Caffeic acid phenethyl ester

Replaces:  3V9Q

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OXFORD DIFFRACTION ENHANCE ULTRA
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-21
Detector	OXFORD ONYX CCD
Wavelength(s)	1.5418
Spacegroup name	P 61
Unit cell lengths	90.593, 90.593, 78.372
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.646 - 2.100
R-factor	0.1764
Rwork	0.174
R-free	0.22520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zua
RMSD bond length	0.008
RMSD bond angle	1.173
Data reduction software	CrysalisPro
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.800	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.083	0.543
Number of reflections	21323
<I/σ(I)>	16.8	3.2
Completeness [%]	99.7	98.3
Redundancy	6.2	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	289	100mM Tris, 30-35% PEG6000, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 289K