4QBX

Human Aldose Reductase complexed with a ligand with an IDD structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid) at 0.98 A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-13
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	49.383, 66.856, 47.405
Unit cell angles	90.00, 92.27, 90.00

Refinement procedure

Resolution	17.434 - 0.980
R-factor	0.1358
Rwork	0.135
R-free	0.15140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dux
RMSD bond length	0.006
RMSD bond angle	1.313
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.000
High resolution limit [Å]	0.980	0.980
Number of reflections	175882
<I/σ(I)>	22.1	2.63
Completeness [%]	100.0	99.9
Redundancy	3.7	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	291	Crystallization solution: 50 mM di-Ammoniumhydrogen citrate, PEG6000= 5 % (m/V) DTT= 5.15 g/L NADP+= 0.66 g/L and Human Aldose Reductase= 15 mg/ml. Afterwards the crystals were soaked into 120 mM di-Ammoniumhydrogen citrate pH 5.0 25% (m/V) PEG6000 saturated with the inhibitor. The well solution was 120mM di-Ammonium hydrogen citrate with 20% PEG6000 pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K