4PRT

Human Aldose Reductase complexed with Schl12221 ({2-[5-(3-NITROPHENYL)FURAN-2-YL]PHENYL}ACETIC ACID) at 0.96 A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	P 1 21 1
Unit cell lengths	49.320, 66.972, 47.308
Unit cell angles	90.00, 92.52, 90.00

Refinement procedure

Resolution	33.486 - 0.960
R-factor	0.1265
Rwork	0.126
R-free	0.13660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dux
RMSD bond length	0.006
RMSD bond angle	1.310
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.020
High resolution limit [Å]	0.960	0.960
Number of reflections	185561
<I/σ(I)>	19.44	2.82
Completeness [%]	99.3	97.6
Redundancy	3.49	3.13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	50 mM di-Ammoniumhydrogen citrate pH 5.0, PEG6000= 5 % (m/V), DTT= 5,15 g/L, NADP+= 0,66 g/L, Human Aldose Reductase= 15 mg/ml. Afterwards the crystals have been soaked into Tris buffer, Tris 100 mM 25% (m/V) PEG6000, VAPOR DIFFUSION, HANGING DROP, temperature 291K