4GAB

Human AKR1B10 mutant V301L complexed with NADP+ and fidarestat

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2009-09-17
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 61
Unit cell lengths	89.022, 89.022, 78.220
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	22.498 - 1.597
R-factor	0.1765
Rwork	0.175
R-free	0.19450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zua
RMSD bond length	0.008
RMSD bond angle	1.414
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	PHENIX (dev_1278)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.660
High resolution limit [Å]	1.597	3.450	1.597
Rmerge	0.072	0.046	0.322
Number of reflections	46665
<I/σ(I)>	19.91
Completeness [%]	99.9	99.4	99.8
Redundancy	5.7	7.2	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	293	30% PEG 6000, 100 mM SODIUM CACODYLATE , pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K